[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate

C9H13N2O9P — CID 22841777

IUPAC[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1OP(=O)(O)O
InChIInChI=1S/C9H13N2O9P/c12-3-6-4(13)1-7(19-6)11-2-5(20-21(16,17)18)8(14)10-9(11)15/h2,4,6-7,12-13H,1,3H2,(H,10,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1
InChIKeyQBRCCCVOGPQMSV-UBKIQSJTSA-N
MW324.18 g/mol
LogP-2.35
Rot. Bonds4

About [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate

[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate (PubChem CID 22841777) has the molecular formula C9H13N2O9P and a molecular weight of 324.18 g/mol. Its IUPAC name is [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate
PubChem CID22841777
Molecular FormulaC9H13N2O9P
Molecular Weight324.18 g/mol
Exact Mass324.04
IUPAC Name[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1OP(=O)(O)O
InChIInChI=1S/C9H13N2O9P/c12-3-6-4(13)1-7(19-6)11-2-5(20-21(16,17)18)8(14)10-9(11)15/h2,4,6-7,12-13H,1,3H2,(H,10,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1
InChIKeyQBRCCCVOGPQMSV-UBKIQSJTSA-N
XLogP-2.35
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 5-2.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 71752342
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-naphthalen-2-yloxypyrimidine-2,4-dione
CID 23762509
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 57268431
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate?
The IUPAC name of [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate (CID 22841777) is [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate.
What is the SMILES notation for [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate?
The canonical SMILES for [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1OP(=O)(O)O.
What is the InChIKey of [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate?
The InChIKey is QBRCCCVOGPQMSV-UBKIQSJTSA-N. The full InChI is InChI=1S/C9H13N2O9P/c12-3-6-4(13)1-7(19-6)11-2-5(20-21(16,17)18)8(14)10-9(11)15/h2,4,6-7,12-13H,1,3H2,(H,10,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1.
What are the key properties of [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate?
[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate has a molecular weight of 324.18 g/mol, XLogP of -2.35, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] dihydrogen phosphate is sourced from PubChem (CID 22841777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).