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

C15H23N2O13P — CID 170659357

IUPAC[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCO[C@H]1[C@@H](CO)OC([C@@]2(n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)[C@@H]1O
InChIInChI=1S/C15H23N2O13P/c1-27-11-7(5-19)28-12(10(11)22)15(17-3-2-8(20)16-14(17)23)13(30-31(24,25)26)9(21)6(4-18)29-15/h2-3,6-7,9-13,18-19,21-22H,4-5H2,1H3,(H,16,20,23)(H2,24,25,26)/t6-,7-,9-,10-,11+,12?,13-,15-/m1/s1
InChIKeyFVCYVDDTAKPQMV-CPJRIBRRSA-N
MW470.32 g/mol
LogP-4.45
Rot. Bonds7

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

[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 170659357) has the molecular formula C15H23N2O13P and a molecular weight of 470.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID170659357
Molecular FormulaC15H23N2O13P
Molecular Weight470.32 g/mol
Exact Mass470.09
IUPAC Name[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCO[C@H]1[C@@H](CO)OC([C@@]2(n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)[C@@H]1O
InChIInChI=1S/C15H23N2O13P/c1-27-11-7(5-19)28-12(10(11)22)15(17-3-2-8(20)16-14(17)23)13(30-31(24,25)26)9(21)6(4-18)29-15/h2-3,6-7,9-13,18-19,21-22H,4-5H2,1H3,(H,16,20,23)(H2,24,25,26)/t6-,7-,9-,10-,11+,12?,13-,15-/m1/s1
InChIKeyFVCYVDDTAKPQMV-CPJRIBRRSA-N
XLogP-4.45
TPSA230.23 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.32
LogP ≤ 5-4.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate with MolForge

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Related Compounds

1-[(2S,3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175755304
1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 172550658
1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156637980
[(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
[(2R,3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-3-yl] dihydrogen phosphate
CID 171421223
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate
CID 14981854
1-[(2S,3R,4S,5R)-2-dihydroxyphosphinothioyloxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175904459
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 170659357) is [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is CO[C@H]1[C@@H](CO)OC([C@@]2(n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is FVCYVDDTAKPQMV-CPJRIBRRSA-N. The full InChI is InChI=1S/C15H23N2O13P/c1-27-11-7(5-19)28-12(10(11)22)15(17-3-2-8(20)16-14(17)23)13(30-31(24,25)26)9(21)6(4-18)29-15/h2-3,6-7,9-13,18-19,21-22H,4-5H2,1H3,(H,16,20,23)(H2,24,25,26)/t6-,7-,9-,10-,11+,12?,13-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 470.32 g/mol, XLogP of -4.45, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 170659357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).