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

C8H11N3O7PS-3 — CID 56847966

IUPAC4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
SMILESNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=P([O-])([O-])[O-]
InChIInChI=1S/C8H11N3O3S.H3O4P/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;1-5(2,3)4/h1-2,6-7,12H,3-4H2,(H2,9,10,13);(H3,1,2,3,4)/p-3/t6-,7+;/m0./s1
InChIKeyNHESZXJLKOOZQU-UOERWJHTSA-K
MW324.23 g/mol
LogP-3.42
Rot. Bonds2

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

4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate (PubChem CID 56847966) has the molecular formula C8H11N3O7PS-3 and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
PubChem CID56847966
Molecular FormulaC8H11N3O7PS-3
Molecular Weight324.23 g/mol
Exact Mass324.01
IUPAC Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
SMILESNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=P([O-])([O-])[O-]
InChIInChI=1S/C8H11N3O3S.H3O4P/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;1-5(2,3)4/h1-2,6-7,12H,3-4H2,(H2,9,10,13);(H3,1,2,3,4)/p-3/t6-,7+;/m0./s1
InChIKeyNHESZXJLKOOZQU-UOERWJHTSA-K
XLogP-3.42
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.23
LogP ≤ 5-3.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
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
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;3-hydroxynaphthalene-2-carboxylic acid
CID 51353489
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
[[(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;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
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
CID 511269
(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carbaldehyde
CID 170456008

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate?
The IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate (CID 56847966) is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate.
What is the SMILES notation for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate?
The canonical SMILES for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate is Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.O=P([O-])([O-])[O-].
What is the InChIKey of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate?
The InChIKey is NHESZXJLKOOZQU-UOERWJHTSA-K. The full InChI is InChI=1S/C8H11N3O3S.H3O4P/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;1-5(2,3)4/h1-2,6-7,12H,3-4H2,(H2,9,10,13);(H3,1,2,3,4)/p-3/t6-,7+;/m0./s1.
What are the key properties of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate?
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate has a molecular weight of 324.23 g/mol, XLogP of -3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate is sourced from PubChem (CID 56847966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).