[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate

C95H115BrN35O58P9 — CID 16741269

IUPAC[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(Br)c(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C95H115BrN35O58P9/c96-40-19-126(95(143)121-80(40)101)70-14-46(56(176-70)25-166-193(150,151)183-44-12-68(124-7-3-63(99)119-93(124)141)174-54(44)23-164-192(148,149)182-43-11-67(123-6-2-62(98)118-92(123)140)173-53(43)22-163-191(146,147)181-42-10-66(171-51(42)20-132)122-5-1-61(97)117-91(122)139)185-195(154,155)165-24-55-45(13-69(175-55)125-8-4-64(100)120-94(125)142)184-194(152,153)167-27-58-48(16-72(178-58)129-37-114-77-83(129)104-32-109-88(77)136)187-197(158,159)169-29-60-50(18-74(180-60)131-39-116-79-85(131)106-34-111-90(79)138)189-198(160,161)170-28-59-49(17-73(179-59)130-38-115-78-84(130)105-33-110-89(78)137)188-196(156,157)168-26-57-47(15-71(177-57)128-36-113-76-82(128)103-31-108-87(76)135)186-190(144,145)162-21-52-41(133)9-65(172-52)127-35-112-75-81(127)102-30-107-86(75)134/h1-8,19,30-39,41-60,65-74,132-133H,9-18,20-29H2,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,97,117,139)(H2,98,118,140)(H2,99,119,141)(H2,100,120,142)(H2,101,121,143)(H,102,107,134)(H,103,108,135)(H,104,109,136)(H,105,110,137)(H,106,111,138)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+/m0/s1
InChIKeyLIOIVTRQMHVZGY-UWZDUEDWSA-N
MW3033.82 g/mol
LogP-2.64
Rot. Bonds56

About [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 16741269) has the molecular formula C95H115BrN35O58P9 and a molecular weight of 3033.82 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID16741269
Molecular FormulaC95H115BrN35O58P9
Molecular Weight3033.82 g/mol
Exact Mass3031.39
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(Br)c(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C95H115BrN35O58P9/c96-40-19-126(95(143)121-80(40)101)70-14-46(56(176-70)25-166-193(150,151)183-44-12-68(124-7-3-63(99)119-93(124)141)174-54(44)23-164-192(148,149)182-43-11-67(123-6-2-62(98)118-92(123)140)173-53(43)22-163-191(146,147)181-42-10-66(171-51(42)20-132)122-5-1-61(97)117-91(122)139)185-195(154,155)165-24-55-45(13-69(175-55)125-8-4-64(100)120-94(125)142)184-194(152,153)167-27-58-48(16-72(178-58)129-37-114-77-83(129)104-32-109-88(77)136)187-197(158,159)169-29-60-50(18-74(180-60)131-39-116-79-85(131)106-34-111-90(79)138)189-198(160,161)170-28-59-49(17-73(179-59)130-38-115-78-84(130)105-33-110-89(78)137)188-196(156,157)168-26-57-47(15-71(177-57)128-36-113-76-82(128)103-31-108-87(76)135)186-190(144,145)162-21-52-41(133)9-65(172-52)127-35-112-75-81(127)102-30-107-86(75)134/h1-8,19,30-39,41-60,65-74,132-133H,9-18,20-29H2,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,97,117,139)(H2,98,118,140)(H2,99,119,141)(H2,100,120,142)(H2,101,121,143)(H,102,107,134)(H,103,108,135)(H,104,109,136)(H,105,110,137)(H,106,111,138)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+/m0/s1
InChIKeyLIOIVTRQMHVZGY-UWZDUEDWSA-N
XLogP-2.64
TPSA1257.00 Ų
H-Bond Donors21
H-Bond Acceptors79
Rotatable Bonds56
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003033.82
LogP ≤ 5-2.64
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1079

Analyze [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135566245
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135566590
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 138753154
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135509864
[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 137159090
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;azane
CID 136600452
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135566144
[(2R,3S,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 100950308
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 136756624
[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 167312540
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 101242374
[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 10582724

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate (CID 16741269) is [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(Br)c(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is LIOIVTRQMHVZGY-UWZDUEDWSA-N. The full InChI is InChI=1S/C95H115BrN35O58P9/c96-40-19-126(95(143)121-80(40)101)70-14-46(56(176-70)25-166-193(150,151)183-44-12-68(124-7-3-63(99)119-93(124)141)174-54(44)23-164-192(148,149)182-43-11-67(123-6-2-62(98)118-92(123)140)173-53(43)22-163-191(146,147)181-42-10-66(171-51(42)20-132)122-5-1-61(97)117-91(122)139)185-195(154,155)165-24-55-45(13-69(175-55)125-8-4-64(100)120-94(125)142)184-194(152,153)167-27-58-48(16-72(178-58)129-37-114-77-83(129)104-32-109-88(77)136)187-197(158,159)169-29-60-50(18-74(180-60)131-39-116-79-85(131)106-34-111-90(79)138)189-198(160,161)170-28-59-49(17-73(179-59)130-38-115-78-84(130)105-33-110-89(78)137)188-196(156,157)168-26-57-47(15-71(177-57)128-36-113-76-82(128)103-31-108-87(76)135)186-190(144,145)162-21-52-41(133)9-65(172-52)127-35-112-75-81(127)102-30-107-86(75)134/h1-8,19,30-39,41-60,65-74,132-133H,9-18,20-29H2,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,97,117,139)(H2,98,118,140)(H2,99,119,141)(H2,100,120,142)(H2,101,121,143)(H,102,107,134)(H,103,108,135)(H,104,109,136)(H,105,110,137)(H,106,111,138)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 3033.82 g/mol, XLogP of -2.64, 56 rotatable bonds, 21 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 16741269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).