[5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate

C12H17N2O9P2-3 — CID 176964161

IUPAC[5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate
SMILESCC1=CN(C2CC(OP(C)(=O)[O-])C(/C=C/P(=O)([O-])[O-])O2)C(O)NC1=O
InChIInChI=1S/C12H20N2O9P2/c1-7-6-14(12(16)13-11(7)15)10-5-9(23-24(2,17)18)8(22-10)3-4-25(19,20)21/h3-4,6,8-10,12,16H,5H2,1-2H3,(H,13,15)(H,17,18)(H2,19,20,21)/p-3/b4-3+
InChIKeyJRGPUAMSMQCQSG-ONEGZZNKSA-K
MW395.22 g/mol
LogP-2.29
Rot. Bonds5

About [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate

[5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate (PubChem CID 176964161) has the molecular formula C12H17N2O9P2-3 and a molecular weight of 395.22 g/mol. Its IUPAC name is [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate.

Molecular Properties

Compound Name[5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate
PubChem CID176964161
Molecular FormulaC12H17N2O9P2-3
Molecular Weight395.22 g/mol
Exact Mass395.04
IUPAC Name[5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate
SMILESCC1=CN(C2CC(OP(C)(=O)[O-])C(/C=C/P(=O)([O-])[O-])O2)C(O)NC1=O
InChIInChI=1S/C12H20N2O9P2/c1-7-6-14(12(16)13-11(7)15)10-5-9(23-24(2,17)18)8(22-10)3-4-25(19,20)21/h3-4,6,8-10,12,16H,5H2,1-2H3,(H,13,15)(H,17,18)(H2,19,20,21)/p-3/b4-3+
InChIKeyJRGPUAMSMQCQSG-ONEGZZNKSA-K
XLogP-2.29
TPSA174.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane
CID 178169199
[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane
CID 145351080
3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
CID 4182704
2-hydroxy-3-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-pyridin-2-yltriazol-1-yl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 135258040
2-hydroxy-3,5-dimethyl-1,2-dihydropyrimidin-6-one
CID 22117647
5-fluoro-2-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 163880469
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-2-dimethylphosphorylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;oxolane
CID 159169498
3-ethyl-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
CID 163645957
3-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
CID 59113836
[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 59047282
[(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 90828589

Frequently Asked Questions

What is the IUPAC name of [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate?
The IUPAC name of [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate (CID 176964161) is [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate.
What is the SMILES notation for [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate?
The canonical SMILES for [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate is CC1=CN(C2CC(OP(C)(=O)[O-])C(/C=C/P(=O)([O-])[O-])O2)C(O)NC1=O.
What is the InChIKey of [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate?
The InChIKey is JRGPUAMSMQCQSG-ONEGZZNKSA-K. The full InChI is InChI=1S/C12H20N2O9P2/c1-7-6-14(12(16)13-11(7)15)10-5-9(23-24(2,17)18)8(22-10)3-4-25(19,20)21/h3-4,6,8-10,12,16H,5H2,1-2H3,(H,13,15)(H,17,18)(H2,19,20,21)/p-3/b4-3+.
What are the key properties of [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate?
[5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate has a molecular weight of 395.22 g/mol, XLogP of -2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[(E)-2-phosphonatoethenyl]oxolan-3-yl]oxy-methylphosphinate is sourced from PubChem (CID 176964161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).