9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one

C10H11N7O2S — CID 135511279

IUPAC9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=N[C@H]1C[C@@H](CO)S[C@@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C10H11N7O2S/c11-16-15-6-1-5(2-18)20-10(6)17-4-14-7-8(17)12-3-13-9(7)19/h3-6,10,18H,1-2H2,(H,12,13,19)/t5-,6-,10-/m0/s1
InChIKeyLYIMYZMUCXHUKQ-VGIXGZPDSA-N
MW293.31 g/mol
LogP0.79
Rot. Bonds3

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

9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (PubChem CID 135511279) has the molecular formula C10H11N7O2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
PubChem CID135511279
Molecular FormulaC10H11N7O2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=N[C@H]1C[C@@H](CO)S[C@@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C10H11N7O2S/c11-16-15-6-1-5(2-18)20-10(6)17-4-14-7-8(17)12-3-13-9(7)19/h3-6,10,18H,1-2H2,(H,12,13,19)/t5-,6-,10-/m0/s1
InChIKeyLYIMYZMUCXHUKQ-VGIXGZPDSA-N
XLogP0.79
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135538743
9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137234538
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 172642337
9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
CID 136805617
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
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-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (CID 135511279) is 9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is [N-]=[N+]=N[C@H]1C[C@@H](CO)S[C@@H]1n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?
The InChIKey is LYIMYZMUCXHUKQ-VGIXGZPDSA-N. The full InChI is InChI=1S/C10H11N7O2S/c11-16-15-6-1-5(2-18)20-10(6)17-4-14-7-8(17)12-3-13-9(7)19/h3-6,10,18H,1-2H2,(H,12,13,19)/t5-,6-,10-/m0/s1.
What are the key properties of 9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?
9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one has a molecular weight of 293.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135511279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).