[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H15N8O12P3 — CID 10098543

IUPAC[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O
InChIInChI=1S/C10H15N8O12P3/c11-7-6-8(14-3-13-7)18(10(15-6)16-17-12)9-5(19)1-4(28-9)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-5,9,19H,1-2H2,(H,23,24)(H,25,26)(H2,11,13,14)(H2,20,21,22)/t4-,5+,9+/m0/s1
InChIKeyRCZFKGPIKIBSLJ-OBXARNEKSA-N
MW532.20 g/mol
LogP0.34
Rot. Bonds9

About [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10098543) has the molecular formula C10H15N8O12P3 and a molecular weight of 532.20 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID10098543
Molecular FormulaC10H15N8O12P3
Molecular Weight532.20 g/mol
Exact Mass532.00
IUPAC Name[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O
InChIInChI=1S/C10H15N8O12P3/c11-7-6-8(14-3-13-7)18(10(15-6)16-17-12)9-5(19)1-4(28-9)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-5,9,19H,1-2H2,(H,23,24)(H,25,26)(H2,11,13,14)(H2,20,21,22)/t4-,5+,9+/m0/s1
InChIKeyRCZFKGPIKIBSLJ-OBXARNEKSA-N
XLogP0.34
TPSA307.66 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.20
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46877382
[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 153438407
[[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139423499
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[(2R,3R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677299
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
CID 131872177
CID 131872177

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10098543) is [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O.
What is the InChIKey of [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RCZFKGPIKIBSLJ-OBXARNEKSA-N. The full InChI is InChI=1S/C10H15N8O12P3/c11-7-6-8(14-3-13-7)18(10(15-6)16-17-12)9-5(19)1-4(28-9)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-5,9,19H,1-2H2,(H,23,24)(H,25,26)(H2,11,13,14)(H2,20,21,22)/t4-,5+,9+/m0/s1.
What are the key properties of [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 532.20 g/mol, XLogP of 0.34, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10098543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).