[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H13N8O6P — CID 171428936

IUPAC[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=N[C@@H]1C(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-7(19)5(16-17-12)4(24-10)1-23-25(20,21)22/h2-5,7,10,19H,1H2,(H2,11,13,14)(H2,20,21,22)/t4-,5+,7?,10-/m1/s1
InChIKeyQCWCFKDSQHPADL-WROBTOGHSA-N
MW372.24 g/mol
LogP-0.55
Rot. Bonds5

About [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 171428936) has the molecular formula C10H13N8O6P and a molecular weight of 372.24 g/mol. Its IUPAC name is [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID171428936
Molecular FormulaC10H13N8O6P
Molecular Weight372.24 g/mol
Exact Mass372.07
IUPAC Name[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=N[C@@H]1C(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-7(19)5(16-17-12)4(24-10)1-23-25(20,21)22/h2-5,7,10,19H,1H2,(H2,11,13,14)(H2,20,21,22)/t4-,5+,7?,10-/m1/s1
InChIKeyQCWCFKDSQHPADL-WROBTOGHSA-N
XLogP-0.55
TPSA214.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 131887632
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 91515901
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-ol
CID 6482482
[5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium
CID 175453397
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 176612749
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
CID 87536739
CID 87536739
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 171428936) is [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is [N-]=[N+]=N[C@@H]1C(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is QCWCFKDSQHPADL-WROBTOGHSA-N. The full InChI is InChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-7(19)5(16-17-12)4(24-10)1-23-25(20,21)22/h2-5,7,10,19H,1H2,(H2,11,13,14)(H2,20,21,22)/t4-,5+,7?,10-/m1/s1.
What are the key properties of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 372.24 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 171428936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).