4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid

C29H30N4O11 — CID 173051692

IUPAC4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid
SMILESNc1ccn([C@@H]2O[C@H](NO)[C@@H](O)[C@H]2O)c(=O)n1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H12N4O5.3C7H6O2/c9-3-1-2-12(8(15)10-3)7-5(14)4(13)6(11-16)17-7;3*8-7(9)6-4-2-1-3-5-6/h1-2,4-7,11,13-14,16H,(H2,9,10,15);3*1-5H,(H,8,9)/t4-,5+,6-,7+;;;/m0.../s1
InChIKeySHYGPVQQBVJUNP-LGPMNORRSA-N
MW610.58 g/mol
LogP1.54
Rot. Bonds5

About 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid

4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid (PubChem CID 173051692) has the molecular formula C29H30N4O11 and a molecular weight of 610.58 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid
PubChem CID173051692
Molecular FormulaC29H30N4O11
Molecular Weight610.58 g/mol
Exact Mass610.19
IUPAC Name4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid
SMILESNc1ccn([C@@H]2O[C@H](NO)[C@@H](O)[C@H]2O)c(=O)n1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H12N4O5.3C7H6O2/c9-3-1-2-12(8(15)10-3)7-5(14)4(13)6(11-16)17-7;3*8-7(9)6-4-2-1-3-5-6/h1-2,4-7,11,13-14,16H,(H2,9,10,15);3*1-5H,(H,8,9)/t4-,5+,6-,7+;;;/m0.../s1
InChIKeySHYGPVQQBVJUNP-LGPMNORRSA-N
XLogP1.54
TPSA254.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 51.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431
[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 67965834
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22795074
(2S,3S,4S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 121225533
4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 688436
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
1-[(4aR,6R,7R,8R,9R,9aS)-7,8,9-trihydroxy-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-6-yl]-4-aminopyrimidin-2-one
CID 58940489
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid (CID 173051692) is 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid is Nc1ccn([C@@H]2O[C@H](NO)[C@@H](O)[C@H]2O)c(=O)n1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid?
The InChIKey is SHYGPVQQBVJUNP-LGPMNORRSA-N. The full InChI is InChI=1S/C8H12N4O5.3C7H6O2/c9-3-1-2-12(8(15)10-3)7-5(14)4(13)6(11-16)17-7;3*8-7(9)6-4-2-1-3-5-6/h1-2,4-7,11,13-14,16H,(H2,9,10,15);3*1-5H,(H,8,9)/t4-,5+,6-,7+;;;/m0.../s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid?
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid has a molecular weight of 610.58 g/mol, XLogP of 1.54, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid is sourced from PubChem (CID 173051692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).