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

C11H13N7O4 — CID 135911972

IUPAC9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESC[C@@H]1[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@](CO)(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C11H13N7O4/c1-5-7(20)11(2-19,16-17-12)22-10(5)18-4-15-6-8(18)13-3-14-9(6)21/h3-5,7,10,19-20H,2H2,1H3,(H,13,14,21)/t5-,7-,10+,11+/m0/s1
InChIKeyYBMQTUTWVZCTOY-ICERDWBASA-N
MW307.27 g/mol
LogP-0.36
Rot. Bonds3

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

9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one (PubChem CID 135911972) has the molecular formula C11H13N7O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
PubChem CID135911972
Molecular FormulaC11H13N7O4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESC[C@@H]1[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@](CO)(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C11H13N7O4/c1-5-7(20)11(2-19,16-17-12)22-10(5)18-4-15-6-8(18)13-3-14-9(6)21/h3-5,7,10,19-20H,2H2,1H3,(H,13,14,21)/t5-,7-,10+,11+/m0/s1
InChIKeyYBMQTUTWVZCTOY-ICERDWBASA-N
XLogP-0.36
TPSA162.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136649956
[(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]imino-iminoazanium
CID 158228192
9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one
CID 136608504
(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)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
4-amino-1-[(2R,3R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59989916
9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137234538
4-amino-1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 71503374
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 121485697
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one (CID 135911972) is 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one is C[C@@H]1[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@](CO)(N=[N+]=[N-])[C@H]1O.
What is the InChIKey of 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is YBMQTUTWVZCTOY-ICERDWBASA-N. The full InChI is InChI=1S/C11H13N7O4/c1-5-7(20)11(2-19,16-17-12)22-10(5)18-4-15-6-8(18)13-3-14-9(6)21/h3-5,7,10,19-20H,2H2,1H3,(H,13,14,21)/t5-,7-,10+,11+/m0/s1.
What are the key properties of 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one?
9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 307.27 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135911972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).