Penetratin-c-nh2-oligo b conjugate

Structural Information

Molecular Formula

C₂₆₇H₃₆₇N₈₀O₁₁₀P₁₁S₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CSSCCCCCCOCC67COC(C6OP(=O)(O)OCC8C(C(C(O8)N9C=CC(=O)NC9=O)OC)OP(=O)(O)OCC12COC(C1OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OCC13COC(C1OP(=O)(O)OCC1C(C(C(O1)N1C=NC4=C(N=CN=C41)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC4=C1N=C(NC4=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC4=C1N=C(NC4=O)N)OC)OP(=O)(O)OCC14COC(C1OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)OC)OP(=O)(O)OCC15COC(C1OP(=O)(O)OCC1C(C(C(O1)N1C=NC6=C(N=CN=C61)N)OC)OC(=O)C1=CC6=C(C=C1)C(=O)OC61C6=C(C=C(C=C6)O)OC6=C1C=CC(=C6)O)C(O5)N1C=C(C(=NC1=O)N)C)C(O4)N1C=C(C(=NC1=O)N)C)C(O3)N1C=C(C(=NC1=O)N)C)C(O2)N1C=C(C(=NC1=O)N)C)C(O7)N1C=C(C(=NC1=O)N)C)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C267H367N80O110P11S3/c1-18-122(3)175(326-226(367)151(62-64-169(275)351)309-217(358)141(272)46-39-73-293-249(285)286)231(372)317-147(52-32-36-72-271)225(366)325-176(123(4)19-2)232(373)321-155(85-132-90-297-143-48-28-26-45-136(132)143)229(370)318-153(82-129-42-23-22-24-43-129)227(368)315-150(61-63-168(274)350)223(364)320-156(88-170(276)352)230(371)314-149(54-41-75-295-251(289)290)220(361)312-148(53-40-74-294-250(287)288)221(362)316-152(68-81-469-17)224(365)311-146(51-31-35-71-270)222(363)319-154(84-131-89-296-142-47-27-25-44-135(131)142)228(369)313-145(50-30-34-70-269)219(360)310-144(49-29-33-69-268)218(359)299-91-173(355)298-92-174(356)308-157(212(284)357)105-471-470-80-38-21-20-37-79-415-106-262-107-416-195(242(441-262)339-93-124(5)205(277)327-257(339)381)200(262)453-461(392,393)424-102-162-183(190(410-12)236(435-162)337-77-66-171(353)323-255(337)379)450-467(404,405)430-114-264-109-418-197(244(443-264)341-95-126(7)207(279)329-259(341)383)202(264)455-462(394,395)425-101-161-182(189(409-11)235(434-161)336-76-65-167(273)322-254(336)378)449-465(400,401)428-113-265-110-419-199(246(444-265)343-97-128(9)209(281)331-261(343)385)204(265)457-464(398,399)427-104-166-185(192(412-14)239(437-166)345-119-305-178-211(283)301-117-303-214(178)345)447-458(386,387)421-99-164-186(193(413-15)240(438-164)346-120-306-179-215(346)332-252(291)334-233(179)374)448-459(388,389)422-100-165-187(194(414-16)241(439-165)347-121-307-180-216(347)333-253(292)335-234(180)375)452-468(406,407)431-115-266-111-420-198(245(445-266)342-96-127(8)208(280)330-260(342)384)203(266)456-463(396,397)426-103-163-184(191(411-13)237(436-163)338-78-67-172(354)324-256(338)380)451-466(402,403)429-112-263-108-417-196(243(442-263)340-94-125(6)206(278)328-258(340)382)201(263)454-460(390,391)423-98-160-181(188(408-10)238(433-160)344-118-304-177-210(282)300-116-302-213(177)344)440-247(376)130-55-58-137-140(83-130)267(446-248(137)377)138-59-56-133(348)86-158(138)432-159-87-134(349)57-60-139(159)267/h22-28,42-45,47-48,55-60,65-67,76-78,83,86-87,89-90,93-97,116-123,141,144-157,160-166,175-176,181-204,235-246,296-297,348-349H,18-21,29-41,46,49-54,61-64,68-75,79-82,84-85,88,91-92,98-115,268-272H2,1-17H3,(H2,274,350)(H2,275,351)(H2,276,352)(H2,284,357)(H,298,355)(H,299,359)(H,308,356)(H,309,358)(H,310,360)(H,311,365)(H,312,361)(H,313,369)(H,314,371)(H,315,368)(H,316,362)(H,317,372)(H,318,370)(H,319,363)(H,320,364)(H,321,373)(H,325,366)(H,326,367)(H,386,387)(H,388,389)(H,390,391)(H,392,393)(H,394,395)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H2,273,322,378)(H2,277,327,381)(H2,278,328,382)(H2,279,329,383)(H2,280,330,384)(H2,281,331,385)(H2,282,300,302)(H2,283,301,303)(H4,285,286,293)(H4,287,288,294)(H4,289,290,295)(H,323,353,379)(H,324,354,380)(H3,291,332,334,374)(H3,292,333,335,375)/t122-,123-,141-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,160?,161?,162?,163?,164?,165?,166?,175-,176-,181?,182?,183?,184?,185?,186?,187?,188?,189?,190?,191?,192?,193?,194?,195?,196?,197?,198?,199?,200?,201?,202?,203?,204?,235?,236?,237?,238?,239?,240?,241?,242?,243?,244?,245?,246?,262?,263?,264?,265?,266?/m0/s1

InChIKey

PDLWLYSBKAYIFD-KXIVSDLJSA-N

Compound name

[2-[[[1-[[[2-[[[1-[[[2-[[[2-[[[2-[[[1-[[[2-[[[1-[[[2-[[[1-[6-[[(2R)-3-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-3-oxopropyl]disulfanyl]hexoxymethyl]-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

Related CIDs

• CID 16197779