6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one

C11H16N6O7 — CID 175746893

IUPAC6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one
SMILES[N-]=[N+]=NC(O)[C@H]1OC(Nc2[nH]c(=O)ncc2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H16N6O7/c12-17-16-9(22)7-5(20)4(19)6(21)10(24-7)14-8-3(2-18)1-13-11(23)15-8/h1,4-7,9-10,18-22H,2H2,(H2,13,14,15,23)/t4-,5-,6+,7-,9?,10?/m0/s1
InChIKeyMTZFJNXIZUMBNC-SIPDTIFRSA-N
MW344.28 g/mol
LogP-2.89
Rot. Bonds5

About 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one

6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one (PubChem CID 175746893) has the molecular formula C11H16N6O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one
PubChem CID175746893
Molecular FormulaC11H16N6O7
Molecular Weight344.28 g/mol
Exact Mass344.11
IUPAC Name6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one
SMILES[N-]=[N+]=NC(O)[C@H]1OC(Nc2[nH]c(=O)ncc2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H16N6O7/c12-17-16-9(22)7-5(20)4(19)6(21)10(24-7)14-8-3(2-18)1-13-11(23)15-8/h1,4-7,9-10,18-22H,2H2,(H2,13,14,15,23)/t4-,5-,6+,7-,9?,10?/m0/s1
InChIKeyMTZFJNXIZUMBNC-SIPDTIFRSA-N
XLogP-2.89
TPSA216.92 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.28
LogP ≤ 5-2.89
H-Bond Donors ≤ 57
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'}

Analyze 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-fluoro-1H-pyrimidin-2-one
CID 68987348
(3S,4S,5S)-5-[azido(hydroxy)methyl]oxolane-2,3,4-triol
CID 142746760
6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 57112270
6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid
CID 175506066
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one
CID 87983801
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 118005099
5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid
CID 57190679
(2R)-3-[(1R,2R)-1,2,3-trihydroxypropyl]-5-oxa-7,9-diazatricyclo[4.4.0.02,4]deca-1(6),9-dien-8-one
CID 148872014
5-fluoro-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-2-one
CID 57054689
5-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 144823637
(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[2-[[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]amino]-4,5-dimethylanilino]oxolane-3,4-diol
CID 51443485

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one (CID 175746893) is 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one is [N-]=[N+]=NC(O)[C@H]1OC(Nc2[nH]c(=O)ncc2CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one?
The InChIKey is MTZFJNXIZUMBNC-SIPDTIFRSA-N. The full InChI is InChI=1S/C11H16N6O7/c12-17-16-9(22)7-5(20)4(19)6(21)10(24-7)14-8-3(2-18)1-13-11(23)15-8/h1,4-7,9-10,18-22H,2H2,(H2,13,14,15,23)/t4-,5-,6+,7-,9?,10?/m0/s1.
What are the key properties of 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one?
6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one has a molecular weight of 344.28 g/mol, XLogP of -2.89, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4S,5S,6S)-6-[azido(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]amino]-5-(hydroxymethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 175746893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).