[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C10H15N2O9P — CID 52952495

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H15N2O9P/c1-19-10-11-6(13)2-3-12(10)9-8(15)7(14)5(21-9)4-20-22(16,17)18/h2-3,5,7-9,14-15H,4H2,1H3,(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
InChIKeyYZHHOKQNKLNAMB-ZOQUXTDFSA-N
MW338.21 g/mol
LogP-2.02
Rot. Bonds5

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 52952495) has the molecular formula C10H15N2O9P and a molecular weight of 338.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID52952495
Molecular FormulaC10H15N2O9P
Molecular Weight338.21 g/mol
Exact Mass338.05
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H15N2O9P/c1-19-10-11-6(13)2-3-12(10)9-8(15)7(14)5(21-9)4-20-22(16,17)18/h2-3,5,7-9,14-15H,4H2,1H3,(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
InChIKeyYZHHOKQNKLNAMB-ZOQUXTDFSA-N
XLogP-2.02
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 52952495) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is COc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is YZHHOKQNKLNAMB-ZOQUXTDFSA-N. The full InChI is InChI=1S/C10H15N2O9P/c1-19-10-11-6(13)2-3-12(10)9-8(15)7(14)5(21-9)4-20-22(16,17)18/h2-3,5,7-9,14-15H,4H2,1H3,(H2,16,17,18)/t5-,7-,8-,9-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 338.21 g/mol, XLogP of -2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methoxy-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 52952495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).