4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid

C8H20N3O15P3S — CID 173006607

IUPAC4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
SMILESNc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C8H11N3O3S.3H3O4P/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;3*1-5(2,3)4/h1-2,6-7,12H,3-4H2,(H2,9,10,13);3*(H3,1,2,3,4)/t6-,7+;;;/m1.../s1
InChIKeyXICLBKNMSAKHFO-YEIXYONGSA-N
MW523.24 g/mol
LogP-3.38
Rot. Bonds2

About 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid

4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid (PubChem CID 173006607) has the molecular formula C8H20N3O15P3S and a molecular weight of 523.24 g/mol. Its IUPAC name is 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid.

Molecular Properties

Compound Name4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
PubChem CID173006607
Molecular FormulaC8H20N3O15P3S
Molecular Weight523.24 g/mol
Exact Mass522.98
IUPAC Name4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
SMILESNc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C8H11N3O3S.3H3O4P/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;3*1-5(2,3)4/h1-2,6-7,12H,3-4H2,(H2,9,10,13);3*(H3,1,2,3,4)/t6-,7+;;;/m1.../s1
InChIKeyXICLBKNMSAKHFO-YEIXYONGSA-N
XLogP-3.38
TPSA323.65 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.24
LogP ≤ 5-3.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid 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,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 171380193
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid
CID 51353489
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 46241305
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680
diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate
CID 159955405
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carbaldehyde
CID 170456008
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 91368012

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid?
The IUPAC name of 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid (CID 173006607) is 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid.
What is the SMILES notation for 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid?
The canonical SMILES for 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid is Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid?
The InChIKey is XICLBKNMSAKHFO-YEIXYONGSA-N. The full InChI is InChI=1S/C8H11N3O3S.3H3O4P/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;3*1-5(2,3)4/h1-2,6-7,12H,3-4H2,(H2,9,10,13);3*(H3,1,2,3,4)/t6-,7+;;;/m1.../s1.
What are the key properties of 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid?
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid has a molecular weight of 523.24 g/mol, XLogP of -3.38, 2 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid is sourced from PubChem (CID 173006607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).