4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C16H18N4O6 — CID 67027078

IUPAC4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@]2(C(=O)c3ccccc3)O[C@H](CO)[C@@](N)(O)[C@H]2O)c(=O)n1
InChIInChI=1S/C16H18N4O6/c17-11-6-7-20(14(24)19-11)16(12(22)9-4-2-1-3-5-9)13(23)15(18,25)10(8-21)26-16/h1-7,10,13,21,23,25H,8,18H2,(H2,17,19,24)/t10-,13-,15-,16-/m1/s1
InChIKeyXKKYFVWXIOAWEA-YEHMFOAPSA-N
MW362.34 g/mol
LogP-2.24
Rot. Bonds4

About 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 67027078) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID67027078
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@]2(C(=O)c3ccccc3)O[C@H](CO)[C@@](N)(O)[C@H]2O)c(=O)n1
InChIInChI=1S/C16H18N4O6/c17-11-6-7-20(14(24)19-11)16(12(22)9-4-2-1-3-5-9)13(23)15(18,25)10(8-21)26-16/h1-7,10,13,21,23,25H,8,18H2,(H2,17,19,24)/t10-,13-,15-,16-/m1/s1
InChIKeyXKKYFVWXIOAWEA-YEHMFOAPSA-N
XLogP-2.24
TPSA173.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-bis(pyridine-3-carbonyl)oxolan-2-yl]pyrimidin-2-one
CID 67895065
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67026931
4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70004236
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(2S,4S,5R)-2,4-diacetyl-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one
CID 70365622
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 118718719
N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154047073
4-amino-1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(2-methylpropanoyl)oxolan-2-yl]pyrimidin-2-one
CID 154221371

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 67027078) is 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@]2(C(=O)c3ccccc3)O[C@H](CO)[C@@](N)(O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is XKKYFVWXIOAWEA-YEHMFOAPSA-N. The full InChI is InChI=1S/C16H18N4O6/c17-11-6-7-20(14(24)19-11)16(12(22)9-4-2-1-3-5-9)13(23)15(18,25)10(8-21)26-16/h1-7,10,13,21,23,25H,8,18H2,(H2,17,19,24)/t10-,13-,15-,16-/m1/s1.
What are the key properties of 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 362.34 g/mol, XLogP of -2.24, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4S,5R)-4-amino-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 67027078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).