CID 16131505

Dgtgggtgggtgggt

Structural Information

Molecular Formula
C140H174N58O89P14
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)O)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)O
InChI
InChI=1S/C140H174N58O89P14/c1-47-19-185(137(214)181-113(47)200)79-5-51(199)65(261-79)23-248-289(221,222)279-56-10-84(190-38-152-94-104(190)162-128(142)172-118(94)205)266-70(56)28-255-296(235,236)285-62-16-90(196-44-158-100-110(196)168-134(148)178-124(100)211)272-76(62)34-258-297(237,238)283-60-14-88(194-42-156-98-108(194)166-132(146)176-122(98)209)268-72(60)30-253-291(225,226)276-53-7-81(187-21-49(3)115(202)183-139(187)216)263-68(53)26-250-294(231,232)281-58-12-86(192-40-154-96-106(192)164-130(144)174-120(96)207)271-75(58)33-257-301(245,246)287-64-18-92(198-46-160-102-112(198)170-136(150)180-126(102)213)274-78(64)36-260-299(241,242)284-61-15-89(195-43-157-99-109(195)167-133(147)177-123(99)210)269-73(61)31-254-292(227,228)277-54-8-82(188-22-50(4)116(203)184-140(188)217)264-69(54)27-251-295(233,234)280-57-11-85(191-39-153-95-105(191)163-129(143)173-119(95)206)270-74(57)32-256-300(243,244)286-63-17-91(197-45-159-101-111(197)169-135(149)179-125(101)212)273-77(63)35-259-298(239,240)282-59-13-87(193-41-155-97-107(193)165-131(145)175-121(97)208)267-71(59)29-252-290(223,224)275-52-6-80(186-20-48(2)114(201)182-138(186)215)262-67(52)25-249-293(229,230)278-55-9-83(265-66(55)24-247-288(218,219)220)189-37-151-93-103(189)161-127(141)171-117(93)204/h19-22,37-46,51-92,199H,5-18,23-36H2,1-4H3,(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,181,200,214)(H,182,201,215)(H,183,202,216)(H,184,203,217)(H2,218,219,220)(H3,141,161,171,204)(H3,142,162,172,205)(H3,143,163,173,206)(H3,144,164,174,207)(H3,145,165,175,208)(H3,146,166,176,209)(H3,147,167,177,210)(H3,148,168,178,211)(H3,149,169,179,212)(H3,150,170,180,213)
InChIKey
GPJZRQREJQEDMJ-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-(phosphonooxymethyl)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-hydroxy-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

4524.7197 Da
Monoisotopic Mass

-31.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4525.7270 311.4
[M+Na]+ 4547.7089 311.5
[M-H]- 4523.7124 311.4
[M+NH4]+ 4542.7535 311.4
[M+K]+ 4563.6829 311.4
[M+H-H2O]+ 4507.7170 311.4
[M+HCOO]- 4569.7179 311.4
[M+CH3COO]- 4583.7336 311.4
[M+Na-2H]- 4545.6944 311.5
[M]+ 4524.7192 311.5
[M]- 4524.7202 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.