[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate

C19H21N2O10P — CID 5272838

About [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate

[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate (PubChem CID 5272838) has the molecular formula C19H21N2O10P and a molecular weight of 468.36 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate
• PubChem CID: 5272838
• Molecular Formula: C19H21N2O10P
• Molecular Weight: 468.36 g/mol
• Exact Mass: 468.09
• IUPAC Name: [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate
• SMILES: CC#Cc1cn([C@@H]2O[C@H](COP(=O)(O)Oc3ccc(OC)cc3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N2O10P/c1-3-4-11-9-21(19(25)20-17(11)24)18-16(23)15(22)14(30-18)10-29-32(26,27)31-13-7-5-12(28-2)6-8-13/h5-9,14-16,18,22-23H,10H2,1-2H3,(H,26,27)(H,20,24,25)/t14-,15-,16+,18-/m1/s1
• InChIKey: GKCHSCPVLHEXCK-XLMAVXFVSA-N
• XLogP: -0.27
• TPSA: 169.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate?

The IUPAC name of [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate (CID 5272838) is [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate?

The canonical SMILES for [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate is CC#Cc1cn([C@@H]2O[C@H](COP(=O)(O)Oc3ccc(OC)cc3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate?

The InChIKey is GKCHSCPVLHEXCK-XLMAVXFVSA-N. The full InChI is InChI=1S/C19H21N2O10P/c1-3-4-11-9-21(19(25)20-17(11)24)18-16(23)15(22)14(30-18)10-29-32(26,27)31-13-7-5-12(28-2)6-8-13/h5-9,14-16,18,22-23H,10H2,1-2H3,(H,26,27)(H,20,24,25)/t14-,15-,16+,18-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate?

[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate has a molecular weight of 468.36 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate is sourced from PubChem (CID 5272838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).