9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C10H11N7O5 — CID 136649956

IUPAC9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)C(O)C1O
InChIInChI=1S/C10H11N7O5/c11-16-15-10(1-18)6(20)5(19)9(22-10)17-3-14-4-7(17)12-2-13-8(4)21/h2-3,5-6,9,18-20H,1H2,(H,12,13,21)/t5?,6?,9-,10-/m1/s1
InChIKeyMERMDRROGGVGCD-KAFUYXJBSA-N
MW309.24 g/mol
LogP-1.63
Rot. Bonds3

About 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136649956) has the molecular formula C10H11N7O5 and a molecular weight of 309.24 g/mol. Its IUPAC name is 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID136649956
Molecular FormulaC10H11N7O5
Molecular Weight309.24 g/mol
Exact Mass309.08
IUPAC Name9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)C(O)C1O
InChIInChI=1S/C10H11N7O5/c11-16-15-10(1-18)6(20)5(19)9(22-10)17-3-14-4-7(17)12-2-13-8(4)21/h2-3,5-6,9,18-20H,1H2,(H,12,13,21)/t5?,6?,9-,10-/m1/s1
InChIKeyMERMDRROGGVGCD-KAFUYXJBSA-N
XLogP-1.63
TPSA182.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 135911972
(2R,3S,4R,5R)-2-azido-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 23519643
(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)-2-(6-oxo-1H-purin-9-yl)oxolane-3-carbonitrile
CID 136608501
9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137234538
9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one
CID 136608504
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol
CID 57038042
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136649956) is 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)C(O)C1O.
What is the InChIKey of 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is MERMDRROGGVGCD-KAFUYXJBSA-N. The full InChI is InChI=1S/C10H11N7O5/c11-16-15-10(1-18)6(20)5(19)9(22-10)17-3-14-4-7(17)12-2-13-8(4)21/h2-3,5-6,9,18-20H,1H2,(H,12,13,21)/t5?,6?,9-,10-/m1/s1.
What are the key properties of 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 309.24 g/mol, XLogP of -1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136649956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).