[(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate

C16H18N6O4 — CID 137148885

IUPAC[(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
SMILES[H]/N=N/c1c(N[C@H]2CC[C@@H](COC(=O)c3ccccc3)O2)nc(N)[nH]c1=O
InChIInChI=1S/C16H18N6O4/c17-16-20-13(12(22-18)14(23)21-16)19-11-7-6-10(26-11)8-25-15(24)9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2,(H4,17,19,20,21,23)/b22-18+/t10-,11+/m0/s1
InChIKeyXDVDLZFRWXWESA-FKJCFNSASA-N
MW358.36 g/mol
LogP1.79
Rot. Bonds6

About [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate

[(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate (PubChem CID 137148885) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
PubChem CID137148885
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name[(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
SMILES[H]/N=N/c1c(N[C@H]2CC[C@@H](COC(=O)c3ccccc3)O2)nc(N)[nH]c1=O
InChIInChI=1S/C16H18N6O4/c17-16-20-13(12(22-18)14(23)21-16)19-11-7-6-10(26-11)8-25-15(24)9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2,(H4,17,19,20,21,23)/b22-18+/t10-,11+/m0/s1
InChIKeyXDVDLZFRWXWESA-FKJCFNSASA-N
XLogP1.79
TPSA155.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate 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

[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
CID 137453027
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)
CID 143157589
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate
CID 137108703
[(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate
CID 167191364
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate
CID 101240416

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate (CID 137148885) is [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate is [H]/N=N/c1c(N[C@H]2CC[C@@H](COC(=O)c3ccccc3)O2)nc(N)[nH]c1=O.
What is the InChIKey of [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate?
The InChIKey is XDVDLZFRWXWESA-FKJCFNSASA-N. The full InChI is InChI=1S/C16H18N6O4/c17-16-20-13(12(22-18)14(23)21-16)19-11-7-6-10(26-11)8-25-15(24)9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2,(H4,17,19,20,21,23)/b22-18+/t10-,11+/m0/s1.
What are the key properties of [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate?
[(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate has a molecular weight of 358.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 137148885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).