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

C9H14N3O7PS — CID 175412025

IUPAC4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@](O)(P(O)(O)=S)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O7PS/c10-5-1-2-12(8(15)11-5)7-6(14)9(16,20(17,18)21)4(3-13)19-7/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,21)/t4-,6+,7-,9+/m1/s1
InChIKeyRGGSQOSGAYRIBZ-XDFMIENOSA-N
MW339.27 g/mol
LogP-2.94
Rot. Bonds3

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

4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 175412025) has the molecular formula C9H14N3O7PS and a molecular weight of 339.27 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID175412025
Molecular FormulaC9H14N3O7PS
Molecular Weight339.27 g/mol
Exact Mass339.03
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@](O)(P(O)(O)=S)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O7PS/c10-5-1-2-12(8(15)11-5)7-6(14)9(16,20(17,18)21)4(3-13)19-7/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,21)/t4-,6+,7-,9+/m1/s1
InChIKeyRGGSQOSGAYRIBZ-XDFMIENOSA-N
XLogP-2.94
TPSA171.29 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 5-2.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]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

4-amino-1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67026931
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 54322038
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal
CID 174735827
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
4-amino-1-[(2R,3R,4S,5R)-4-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10778366
4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one
CID 46875100
4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175412022
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
(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
CID 56930499
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 175412025) is 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(P(O)(O)=S)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is RGGSQOSGAYRIBZ-XDFMIENOSA-N. The full InChI is InChI=1S/C9H14N3O7PS/c10-5-1-2-12(8(15)11-5)7-6(14)9(16,20(17,18)21)4(3-13)19-7/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,21)/t4-,6+,7-,9+/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 339.27 g/mol, XLogP of -2.94, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 175412025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).