CID 16186441

G g g g g g g g g g g g g g g, phosphodiester

Structural Information

Molecular Formula
C150H195N75O130P28
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)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=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C150H195N75O130P28/c151-136-181-106-91(121(228)196-136)166-31-211(106)76-1-46(227)62(314-76)17-299-356(243,244)342-371(273,274)329-48-3-78(213-33-168-93-108(213)183-138(153)198-123(93)230)316-64(48)19-301-358(247,248)344-373(277,278)331-50-5-80(215-35-170-95-110(215)185-140(155)200-125(95)232)318-66(50)21-303-360(251,252)346-375(281,282)333-52-7-82(217-37-172-97-112(217)187-142(157)202-127(97)234)320-68(52)23-305-362(255,256)348-377(285,286)335-54-9-84(219-39-174-99-114(219)189-144(159)204-129(99)236)322-70(54)25-307-364(259,260)350-379(289,290)337-56-11-86(221-41-176-101-116(221)191-146(161)206-131(101)238)324-72(56)27-309-366(263,264)352-381(293,294)339-58-13-88(223-43-178-103-118(223)193-148(163)208-133(103)240)326-74(58)29-311-368(267,268)354-383(297,298)341-60-15-90(225-45-180-105-120(225)195-150(165)210-135(105)242)327-75(60)30-312-369(269,270)355-382(295,296)340-59-14-89(224-44-179-104-119(224)194-149(164)209-134(104)241)325-73(59)28-310-367(265,266)353-380(291,292)338-57-12-87(222-42-177-102-117(222)192-147(162)207-132(102)239)323-71(57)26-308-365(261,262)351-378(287,288)336-55-10-85(220-40-175-100-115(220)190-145(160)205-130(100)237)321-69(55)24-306-363(257,258)349-376(283,284)334-53-8-83(218-38-173-98-113(218)188-143(158)203-128(98)235)319-67(53)22-304-361(253,254)347-374(279,280)332-51-6-81(216-36-171-96-111(216)186-141(156)201-126(96)233)317-65(51)20-302-359(249,250)345-372(275,276)330-49-4-79(214-34-169-94-109(214)184-139(154)199-124(94)231)315-63(49)18-300-357(245,246)343-370(271,272)328-47-2-77(313-61(47)16-226)212-32-167-92-107(212)182-137(152)197-122(92)229/h31-90,226-227H,1-30H2,(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H3,151,181,196,228)(H3,152,182,197,229)(H3,153,183,198,230)(H3,154,184,199,231)(H3,155,185,200,232)(H3,156,186,201,233)(H3,157,187,202,234)(H3,158,188,203,235)(H3,159,189,204,236)(H3,160,190,205,237)(H3,161,191,206,238)(H3,162,192,207,239)(H3,163,193,208,240)(H3,164,194,209,241)(H3,165,195,210,242)
InChIKey
BXWBAHAJUBNKMS-UHFFFAOYSA-N
Compound name
[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-[[[[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-[[[[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-[[[[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-[[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[[5-(2-amino-6-oxo-1H-purin-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-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5993.361 Da
Monoisotopic Mass

-51.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5994.3683 311.5
[M+Na]+ 6016.3502 311.5
[M-H]- 5992.3537 311.5
[M+NH4]+ 6011.3948 311.5
[M+K]+ 6032.3242 311.5
[M+H-H2O]+ 5976.3583 311.5
[M+HCOO]- 6038.3592 311.5
[M+CH3COO]- 6052.3749 311.5
[M+Na-2H]- 6014.3357 311.5
[M]+ 5993.3605 311.5
[M]- 5993.3615 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.