[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

C31H42N15O21P5 — CID 10630421

IUPAC[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)C(P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)P(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1
InChIInChI=1S/C31H42N15O21P5/c32-25-22-28(38-7-35-25)44(10-41-22)19-1-13(47)16(63-19)4-60-68(50,51)31(69(52,53)66-71(56,57)61-5-17-14(48)2-20(64-17)45-11-42-23-26(33)36-8-39-29(23)45)70(54,55)67-72(58,59)62-6-18-15(49)3-21(65-18)46-12-43-24-27(34)37-9-40-30(24)46/h7-21,31,47-49H,1-6H2,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyLTWJKFKXVDJYHF-UAGCYRGNSA-N
MW1115.63 g/mol
LogP-0.68
Rot. Bonds19

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 10630421) has the molecular formula C31H42N15O21P5 and a molecular weight of 1115.63 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
PubChem CID10630421
Molecular FormulaC31H42N15O21P5
Molecular Weight1115.63 g/mol
Exact Mass1115.14
IUPAC Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)C(P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)P(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1
InChIInChI=1S/C31H42N15O21P5/c32-25-22-28(38-7-35-25)44(10-41-22)19-1-13(47)16(63-19)4-60-68(50,51)31(69(52,53)66-71(56,57)61-5-17-14(48)2-20(64-17)45-11-42-23-26(33)36-8-39-29(23)45)70(54,55)67-72(58,59)62-6-18-15(49)3-21(65-18)46-12-43-24-27(34)37-9-40-30(24)46/h7-21,31,47-49H,1-6H2,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyLTWJKFKXVDJYHF-UAGCYRGNSA-N
XLogP-0.68
TPSA529.89 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.63
LogP ≤ 5-0.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid with MolForge

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Related Compounds

[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
CID 90228371
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
CID 131880854
CID 131880854
[6-aminohexoxy(hydroxy)phosphoryl] [[[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 123973353
[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 89021782
[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 134693820
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 10630421) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)C(P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)P(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1.
What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
The InChIKey is LTWJKFKXVDJYHF-UAGCYRGNSA-N. The full InChI is InChI=1S/C31H42N15O21P5/c32-25-22-28(38-7-35-25)44(10-41-22)19-1-13(47)16(63-19)4-60-68(50,51)31(69(52,53)66-71(56,57)61-5-17-14(48)2-20(64-17)45-11-42-23-26(33)36-8-39-29(23)45)70(54,55)67-72(58,59)62-6-18-15(49)3-21(65-18)46-12-43-24-27(34)37-9-40-30(24)46/h7-21,31,47-49H,1-6H2,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 1115.63 g/mol, XLogP of -0.68, 19 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 10630421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).