[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate

C31H25N9O6 — CID 71469619

IUPAC[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H25N9O6/c32-39-36-16-22-24(45-29(41)19-10-4-1-5-11-19)25(46-30(42)20-12-6-2-7-13-20)28(44-22)40-18-35-23-26(33-17-34-27(23)40)38-31(43)37-21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28H,16H2,(H2,33,34,37,38,43)/t22-,24-,25-,28-/m1/s1
InChIKeyJUVJUBMZTWUOSM-ZYWWQZICSA-N
MW619.60 g/mol
LogP5.13
Rot. Bonds9

About [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate (PubChem CID 71469619) has the molecular formula C31H25N9O6 and a molecular weight of 619.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
PubChem CID71469619
Molecular FormulaC31H25N9O6
Molecular Weight619.60 g/mol
Exact Mass619.19
IUPAC Name[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H25N9O6/c32-39-36-16-22-24(45-29(41)19-10-4-1-5-11-19)25(46-30(42)20-12-6-2-7-13-20)28(44-22)40-18-35-23-26(33-17-34-27(23)40)38-31(43)37-21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28H,16H2,(H2,33,34,37,38,43)/t22-,24-,25-,28-/m1/s1
InChIKeyJUVJUBMZTWUOSM-ZYWWQZICSA-N
XLogP5.13
TPSA195.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 15870457
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-[di(cyclobutyl)methylamino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 146628712
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
CID 99653802
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate (CID 71469619) is [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate is [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The InChIKey is JUVJUBMZTWUOSM-ZYWWQZICSA-N. The full InChI is InChI=1S/C31H25N9O6/c32-39-36-16-22-24(45-29(41)19-10-4-1-5-11-19)25(46-30(42)20-12-6-2-7-13-20)28(44-22)40-18-35-23-26(33-17-34-27(23)40)38-31(43)37-21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28H,16H2,(H2,33,34,37,38,43)/t22-,24-,25-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate has a molecular weight of 619.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 71469619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).