CID 16197589

5'-cacggaagggcgtcctcctt-3'

Structural Information

Molecular Formula
C193H246N74O102P20S20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=O)(OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)O)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C193H246N74O102P20S20/c1-75-39-255(190(286)244-167(75)269)126-19-79(268)99(331-126)43-312-371(292,391)358-87-27-134(256-40-76(2)168(270)245-191(256)287)339-107(87)51-319-375(296,395)354-83-23-130(251-15-8-122(197)228-186(251)282)333-101(83)45-313-373(294,393)352-81-21-128(249-13-6-120(195)226-184(249)280)335-103(81)47-315-379(300,399)359-88-28-135(257-41-77(3)169(271)246-192(257)288)340-108(88)52-320-376(297,396)355-84-24-131(252-16-9-123(198)229-187(252)283)334-102(84)46-314-374(295,394)353-82-22-129(250-14-7-121(196)227-185(250)281)336-104(82)48-316-380(301,400)360-89-29-136(258-42-78(4)170(272)247-193(258)289)341-109(89)53-321-383(304,403)365-94-34-141(263-70-220-150-162(263)233-178(205)239-172(150)274)345-113(94)57-325-377(298,397)357-86-26-133(254-18-11-125(200)231-189(254)285)338-106(86)50-318-382(303,402)364-93-33-140(262-69-219-149-161(262)232-177(204)238-171(149)273)348-116(93)60-328-388(309,408)369-98-38-145(267-74-224-154-166(267)237-182(209)243-176(154)278)350-118(98)62-330-389(310,409)368-97-37-144(266-73-223-153-165(266)236-181(208)242-175(153)277)347-115(97)59-327-385(306,405)363-92-32-139(261-68-218-148-157(203)212-65-215-160(148)261)343-111(92)55-323-384(305,404)362-91-31-138(260-67-217-147-156(202)211-64-214-159(147)260)344-112(91)56-324-386(307,406)366-96-36-143(265-72-222-152-164(265)235-180(207)241-174(152)276)349-117(96)61-329-387(308,407)367-95-35-142(264-71-221-151-163(264)234-179(206)240-173(151)275)346-114(95)58-326-378(299,398)356-85-25-132(253-17-10-124(199)230-188(253)284)337-105(85)49-317-381(302,401)361-90-30-137(259-66-216-146-155(201)210-63-213-158(146)259)342-110(90)54-322-372(293,392)351-80-20-127(248-12-5-119(194)225-183(248)279)332-100(80)44-311-370(290,291)390/h5-18,39-42,63-74,79-118,126-145,268H,19-38,43-62H2,1-4H3,(H,292,391)(H,293,392)(H,294,393)(H,295,394)(H,296,395)(H,297,396)(H,298,397)(H,299,398)(H,300,399)(H,301,400)(H,302,401)(H,303,402)(H,304,403)(H,305,404)(H,306,405)(H,307,406)(H,308,407)(H,309,408)(H,310,409)(H2,194,225,279)(H2,195,226,280)(H2,196,227,281)(H2,197,228,282)(H2,198,229,283)(H2,199,230,284)(H2,200,231,285)(H2,201,210,213)(H2,202,211,214)(H2,203,212,215)(H,244,269,286)(H,245,270,287)(H,246,271,288)(H,247,272,289)(H2,290,291,390)(H3,204,232,238,273)(H3,205,233,239,274)(H3,206,234,240,275)(H3,207,235,241,276)(H3,208,236,242,277)(H3,209,237,243,278)
InChIKey
RDDAOESVQMXFRL-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6490.5503 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6491.5576 311.5
[M+Na]+ 6513.5395 311.5
[M-H]- 6489.5430 311.5
[M+NH4]+ 6508.5841 311.5
[M+K]+ 6529.5135 311.5
[M+H-H2O]+ 6473.5476 311.5
[M+HCOO]- 6535.5485 311.5
[M+CH3COO]- 6549.5642 311.5
[M+Na-2H]- 6511.5250 311.5
[M]+ 6490.5498 311.5
[M]- 6490.5508 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.