CID 16130812

G-g-g-g-t-g-g-g-t-g-g-g-t-g-g-g-t-c

Structural Information

Molecular Formula
C179H222N76O113P18
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)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=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C179H222N76O113P18/c1-60-25-239(176(275)234-145(60)257)102-8-65(352-370(282,283)317-29-82-64(256)7-101(334-82)238-6-5-100(180)207-175(238)274)84(335-102)31-318-375(292,293)357-70-13-107(244-48-195-120-133(244)209-163(182)222-150(120)262)344-92(70)39-326-383(308,309)365-78-21-115(252-56-203-128-141(252)217-171(190)230-158(128)270)348-96(78)43-330-379(300,301)361-74-17-111(248-52-199-124-137(248)213-167(186)226-154(124)266)340-88(74)35-322-371(284,285)353-66-9-103(240-26-61(2)146(258)235-177(240)276)336-85(66)32-319-376(294,295)358-71-14-108(245-49-196-121-134(245)210-164(183)223-151(121)263)345-93(71)40-327-384(310,311)366-79-22-116(253-57-204-129-142(253)218-172(191)231-159(129)271)349-97(79)44-331-380(302,303)362-75-18-112(249-53-200-125-138(249)214-168(187)227-155(125)267)341-89(75)36-323-372(286,287)354-67-10-104(241-27-62(3)147(259)236-178(241)277)337-86(67)33-320-377(296,297)359-72-15-109(246-50-197-122-135(246)211-165(184)224-152(122)264)346-94(72)41-328-385(312,313)367-80-23-117(254-58-205-130-143(254)219-173(192)232-160(130)272)350-98(80)45-332-381(304,305)363-76-19-113(250-54-201-126-139(250)215-169(188)228-156(126)268)342-90(76)37-324-373(288,289)355-68-11-105(242-28-63(4)148(260)237-179(242)278)338-87(68)34-321-378(298,299)360-73-16-110(247-51-198-123-136(247)212-166(185)225-153(123)265)347-95(73)42-329-386(314,315)368-81-24-118(255-59-206-131-144(255)220-174(193)233-161(131)273)351-99(81)46-333-382(306,307)364-77-20-114(251-55-202-127-140(251)216-170(189)229-157(127)269)343-91(77)38-325-374(290,291)356-69-12-106(339-83(69)30-316-369(279,280)281)243-47-194-119-132(243)208-162(181)221-149(119)261/h5-6,25-28,47-59,64-99,101-118,256H,7-24,29-46H2,1-4H3,(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H2,180,207,274)(H,234,257,275)(H,235,258,276)(H,236,259,277)(H,237,260,278)(H2,279,280,281)(H3,181,208,221,261)(H3,182,209,222,262)(H3,183,210,223,263)(H3,184,211,224,264)(H3,185,212,225,265)(H3,186,213,226,266)(H3,187,214,227,267)(H3,188,215,228,268)(H3,189,216,229,269)(H3,190,217,230,270)(H3,191,218,231,271)(H3,192,219,232,272)(H3,193,220,233,273)
InChIKey
INMBYAICGZWVJN-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-[[[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-[[[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-[[[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-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5800.924 Da
Monoisotopic Mass

-41.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5801.9313 311.5
[M+Na]+ 5823.9132 311.5
[M-H]- 5799.9167 311.5
[M+NH4]+ 5818.9578 311.5
[M+K]+ 5839.8872 311.5
[M+H-H2O]+ 5783.9213 311.5
[M+HCOO]- 5845.9222 311.5
[M+CH3COO]- 5859.9379 311.5
[M+Na-2H]- 5821.8987 311.5
[M]+ 5800.9235 311.5
[M]- 5800.9245 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.