N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide

C20H22N8O6 — CID 135407898

IUPACN-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
SMILES[N-]=[N+]=NC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)COc4ccccc4)nc32)O[C@@H]1CCO
InChIInChI=1S/C20H22N8O6/c21-27-23-8-12-13(6-7-29)34-19(16(12)31)28-10-22-15-17(28)25-20(26-18(15)32)24-14(30)9-33-11-4-2-1-3-5-11/h1-5,10,12-13,16,19,29,31H,6-9H2,(H2,24,25,26,30,32)/t12-,13-,16-,19-/m1/s1
InChIKeySNDAJAPLDCKNOI-XBQLXHJASA-N
MW470.45 g/mol
LogP0.70
Rot. Bonds9

About N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide

N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide (PubChem CID 135407898) has the molecular formula C20H22N8O6 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
PubChem CID135407898
Molecular FormulaC20H22N8O6
Molecular Weight470.45 g/mol
Exact Mass470.17
IUPAC NameN-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
SMILES[N-]=[N+]=NC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)COc4ccccc4)nc32)O[C@@H]1CCO
InChIInChI=1S/C20H22N8O6/c21-27-23-8-12-13(6-7-29)34-19(16(12)31)28-10-22-15-17(28)25-20(26-18(15)32)24-14(30)9-33-11-4-2-1-3-5-11/h1-5,10,12-13,16,19,29,31H,6-9H2,(H2,24,25,26,30,32)/t12-,13-,16-,19-/m1/s1
InChIKeySNDAJAPLDCKNOI-XBQLXHJASA-N
XLogP0.70
TPSA200.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 50.70
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 175676581
N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 135422863
N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 137161132
2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928993
N-[9-[(2R,3R,4S,5S)-4-(2-azidoethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155766261
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
N-[9-[(2R,3R,4S,5S)-4-(2-azidoethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155766305
[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate
CID 174006300
[(2R,3R,4R,5S)-4-(2-azidoethyl)-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] dihydrogen phosphate
CID 162423274
6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
CID 135922976
[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385
2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136930563

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide (CID 135407898) is N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide is [N-]=[N+]=NC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)COc4ccccc4)nc32)O[C@@H]1CCO.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?
The InChIKey is SNDAJAPLDCKNOI-XBQLXHJASA-N. The full InChI is InChI=1S/C20H22N8O6/c21-27-23-8-12-13(6-7-29)34-19(16(12)31)28-10-22-15-17(28)25-20(26-18(15)32)24-14(30)9-33-11-4-2-1-3-5-11/h1-5,10,12-13,16,19,29,31H,6-9H2,(H2,24,25,26,30,32)/t12-,13-,16-,19-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?
N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide has a molecular weight of 470.45 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 135407898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).