CID 16197378

Gpatctggtctaa-mephosphonate

Structural Information

Molecular Formula
C129H171N44O60P11
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C)OC3CC(OC3COP(=O)(C)OC4CC(OC4COP(=O)(C)OC5CC(OC5COP(=O)(C)OC6CC(OC6CO)N7C=NC8=C7N=C(NC8=O)N)N9C=NC1=C(N=CN=C19)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C129H171N44O60P11/c1-57-32-164(126(185)158-114(57)176)90-24-65(79(217-90)42-206-242(13,197)231-70-29-95(170-53-146-101-107(134)140-50-143-110(101)170)219-81(70)44-201-235(6,190)223-62-21-96(211-73(62)36-174)171-54-147-102-111(171)152-121(135)155-118(102)180)226-238(9,193)202-38-75-64(23-89(213-75)163-19-17-86(131)151-125(163)184)225-237(8,192)205-41-78-68(27-93(216-78)167-35-60(4)117(179)161-129(167)188)229-241(12,196)209-46-83-72(31-98(221-83)173-56-149-104-113(173)154-123(137)157-120(104)182)233-244(15,199)210-47-84-71(30-97(222-84)172-55-148-103-112(172)153-122(136)156-119(103)181)232-243(14,198)207-43-80-66(25-91(218-80)165-33-58(2)115(177)159-127(165)186)227-239(10,194)203-39-76-63(22-88(214-76)162-18-16-85(130)150-124(162)183)224-236(7,191)204-40-77-67(26-92(215-77)166-34-59(3)116(178)160-128(166)187)228-240(11,195)208-45-82-69(28-94(220-82)169-52-145-100-106(133)139-49-142-109(100)169)230-234(5,189)200-37-74-61(175)20-87(212-74)168-51-144-99-105(132)138-48-141-108(99)168/h16-19,32-35,48-56,61-84,87-98,174-175H,20-31,36-47H2,1-15H3,(H2,130,150,183)(H2,131,151,184)(H2,132,138,141)(H2,133,139,142)(H2,134,140,143)(H,158,176,185)(H,159,177,186)(H,160,178,187)(H,161,179,188)(H3,135,152,155,180)(H3,136,153,156,181)(H3,137,154,157,182)
InChIKey
MPGNCCSVGINQMH-UHFFFAOYSA-N
Compound name
1-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3636.8796 Da
Monoisotopic Mass

-17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3637.8869 296.4
[M+Na]+ 3659.8688 298.1
[M-H]- 3635.8723 296.7
[M+NH4]+ 3654.9134 297.1
[M+K]+ 3675.8428 297.3
[M+H-H2O]+ 3619.8769 296.5
[M+HCOO]- 3681.8778 297.4
[M+CH3COO]- 3695.8935 297.7
[M+Na-2H]- 3657.8543 300.0
[M]+ 3636.8791 297.8
[M]- 3636.8801 297.8
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.