CID 16186443

A a a a a a a a a a a a a a a, phosphodiester

Structural Information

Molecular Formula
C150H195N75O115P28
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)OP(=O)(O)OC5CC(OC5COP(=O)(O)OP(=O)(O)OC6CC(OC6COP(=O)(O)OP(=O)(O)OC7CC(OC7COP(=O)(O)OP(=O)(O)OC8CC(OC8COP(=O)(O)OP(=O)(O)OC9CC(OC9COP(=O)(O)OP(=O)(O)OC1CC(OC1COP(=O)(O)OP(=O)(O)OC1CC(OC1COP(=O)(O)OP(=O)(O)OC1CC(OC1COP(=O)(O)OP(=O)(O)OC1CC(OC1COP(=O)(O)OP(=O)(O)OC1CC(OC1COP(=O)(O)OP(=O)(O)OC1CC(OC1COP(=O)(O)OP(=O)(O)OC1CC(OC1COP(=O)(O)OP(=O)(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)O
InChI
InChI=1S/C150H195N75O115P28/c151-121-106-136(181-31-166-121)211(46-196-106)91-1-61(227)77(299-91)17-284-341(228,229)327-356(258,259)314-63-3-93(213-48-198-108-123(153)168-33-183-138(108)213)301-79(63)19-286-343(232,233)329-358(262,263)316-65-5-95(215-50-200-110-125(155)170-35-185-140(110)215)303-81(65)21-288-345(236,237)331-360(266,267)318-67-7-97(217-52-202-112-127(157)172-37-187-142(112)217)305-83(67)23-290-347(240,241)333-362(270,271)320-69-9-99(219-54-204-114-129(159)174-39-189-144(114)219)307-85(69)25-292-349(244,245)335-364(274,275)322-71-11-101(221-56-206-116-131(161)176-41-191-146(116)221)309-87(71)27-294-351(248,249)337-366(278,279)324-73-13-103(223-58-208-118-133(163)178-43-193-148(118)223)311-89(73)29-296-353(252,253)339-368(282,283)326-75-15-105(225-60-210-120-135(165)180-45-195-150(120)225)312-90(75)30-297-354(254,255)340-367(280,281)325-74-14-104(224-59-209-119-134(164)179-44-194-149(119)224)310-88(74)28-295-352(250,251)338-365(276,277)323-72-12-102(222-57-207-117-132(162)177-42-192-147(117)222)308-86(72)26-293-350(246,247)336-363(272,273)321-70-10-100(220-55-205-115-130(160)175-40-190-145(115)220)306-84(70)24-291-348(242,243)334-361(268,269)319-68-8-98(218-53-203-113-128(158)173-38-188-143(113)218)304-82(68)22-289-346(238,239)332-359(264,265)317-66-6-96(216-51-201-111-126(156)171-36-186-141(111)216)302-80(66)20-287-344(234,235)330-357(260,261)315-64-4-94(214-49-199-109-124(154)169-34-184-139(109)214)300-78(64)18-285-342(230,231)328-355(256,257)313-62-2-92(298-76(62)16-226)212-47-197-107-122(152)167-32-182-137(107)212/h31-105,226-227H,1-30H2,(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H2,151,166,181)(H2,152,167,182)(H2,153,168,183)(H2,154,169,184)(H2,155,170,185)(H2,156,171,186)(H2,157,172,187)(H2,158,173,188)(H2,159,174,189)(H2,160,175,190)(H2,161,176,191)(H2,162,177,192)(H2,163,178,193)(H2,164,179,194)(H2,165,180,195)
InChIKey
NYXJORCYHJOXPF-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-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5753.437 Da
Monoisotopic Mass

-39.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5754.4443 311.5
[M+Na]+ 5776.4262 311.5
[M-H]- 5752.4297 311.5
[M+NH4]+ 5771.4708 311.5
[M+K]+ 5792.4002 311.5
[M+H-H2O]+ 5736.4343 311.5
[M+HCOO]- 5798.4352 311.5
[M+CH3COO]- 5812.4509 311.5
[M+Na-2H]- 5774.4117 311.5
[M]+ 5753.4365 311.5
[M]- 5753.4375 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

No patent data available for this compound.