CID 16133905

D(a20) s-oligo

Structural Information

Molecular Formula
C200H241N100O79P19S19
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=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(=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)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C200H241N100O79P19S19/c201-161-141-181(241-41-221-161)281(61-261-141)121-1-81(302)102(342-121)22-322-380(303,399)362-83-3-123(283-63-263-143-163(203)223-43-243-183(143)283)344-104(83)24-324-382(305,401)364-85-5-125(285-65-265-145-165(205)225-45-245-185(145)285)346-106(85)26-326-384(307,403)366-87-7-127(287-67-267-147-167(207)227-47-247-187(147)287)348-108(87)28-328-386(309,405)368-89-9-129(289-69-269-149-169(209)229-49-249-189(149)289)350-110(89)30-330-388(311,407)370-91-11-131(291-71-271-151-171(211)231-51-251-191(151)291)352-112(91)32-332-390(313,409)372-93-13-133(293-73-273-153-173(213)233-53-253-193(153)293)354-114(93)34-334-392(315,411)374-95-15-135(295-75-275-155-175(215)235-55-255-195(155)295)356-116(95)36-336-394(317,413)376-97-17-137(297-77-277-157-177(217)237-57-257-197(157)297)358-118(97)38-338-396(319,415)378-99-19-139(299-79-279-159-179(219)239-59-259-199(159)299)360-120(99)40-340-398(321,417)379-100-20-140(300-80-280-160-180(220)240-60-260-200(160)300)359-119(100)39-339-397(320,416)377-98-18-138(298-78-278-158-178(218)238-58-258-198(158)298)357-117(98)37-337-395(318,414)375-96-16-136(296-76-276-156-176(216)236-56-256-196(156)296)355-115(96)35-335-393(316,412)373-94-14-134(294-74-274-154-174(214)234-54-254-194(154)294)353-113(94)33-333-391(314,410)371-92-12-132(292-72-272-152-172(212)232-52-252-192(152)292)351-111(92)31-331-389(312,408)369-90-10-130(290-70-270-150-170(210)230-50-250-190(150)290)349-109(90)29-329-387(310,406)367-88-8-128(288-68-268-148-168(208)228-48-248-188(148)288)347-107(88)27-327-385(308,404)365-86-6-126(286-66-266-146-166(206)226-46-246-186(146)286)345-105(86)25-325-383(306,402)363-84-4-124(284-64-264-144-164(204)224-44-244-184(144)284)343-103(84)23-323-381(304,400)361-82-2-122(341-101(82)21-301)282-62-262-142-162(202)222-42-242-182(142)282/h41-140,301-302H,1-40H2,(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H,308,404)(H,309,405)(H,310,406)(H,311,407)(H,312,408)(H,313,409)(H,314,410)(H,315,411)(H,316,412)(H,317,413)(H,318,414)(H,319,415)(H,320,416)(H,321,417)(H2,201,221,241)(H2,202,222,242)(H2,203,223,243)(H2,204,224,244)(H2,205,225,245)(H2,206,226,246)(H2,207,227,247)(H2,208,228,248)(H2,209,229,249)(H2,210,230,250)(H2,211,231,251)(H2,212,232,252)(H2,213,233,253)(H2,214,234,254)(H2,215,235,255)(H2,216,236,256)(H2,217,237,257)(H2,218,238,258)(H2,219,239,259)(H2,220,240,260)
InChIKey
SKTOEGXJUNJCDC-UHFFFAOYSA-N
Compound name
5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

6502.762 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6503.7693 311.5
[M+Na]+ 6525.7512 311.5
[M-H]- 6501.7547 311.5
[M+NH4]+ 6520.7958 311.5
[M+K]+ 6541.7252 311.5
[M+H-H2O]+ 6485.7593 311.5
[M+HCOO]- 6547.7602 311.5
[M+CH3COO]- 6561.7759 311.5
[M+Na-2H]- 6523.7367 311.5
[M]+ 6502.7615 311.5
[M]- 6502.7625 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

literature stripe

Patent stripe

patents stripe