[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate

C10H15N2O9P — CID 14981854

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate
SMILESC[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O9P/c1-10(16)7(21-22(17,18)19)5(4-13)20-8(10)12-3-2-6(14)11-9(12)15/h2-3,5,7-8,13,16H,4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
InChIKeyLIUHDVSVOFIGDF-VPCXQMTMSA-N
MW338.21 g/mol
LogP-2.34
Rot. Bonds4

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate (PubChem CID 14981854) has the molecular formula C10H15N2O9P and a molecular weight of 338.21 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate
PubChem CID14981854
Molecular FormulaC10H15N2O9P
Molecular Weight338.21 g/mol
Exact Mass338.05
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate
SMILESC[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O9P/c1-10(16)7(21-22(17,18)19)5(4-13)20-8(10)12-3-2-6(14)11-9(12)15/h2-3,5,7-8,13,16H,4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
InChIKeyLIUHDVSVOFIGDF-VPCXQMTMSA-N
XLogP-2.34
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 5-2.34
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,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 174149552
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 126968626
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 57130865
1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 141474074
[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-hydroxy-2-[(1R)-1-hydroxyethyl]oxolan-3-yl] dihydrogen phosphate
CID 155765083
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122579815

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate (CID 14981854) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate is C[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate?
The InChIKey is LIUHDVSVOFIGDF-VPCXQMTMSA-N. The full InChI is InChI=1S/C10H15N2O9P/c1-10(16)7(21-22(17,18)19)5(4-13)20-8(10)12-3-2-6(14)11-9(12)15/h2-3,5,7-8,13,16H,4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate has a molecular weight of 338.21 g/mol, XLogP of -2.34, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 14981854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).