[2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C19H33N2O9P — CID 123875303

IUPAC[2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(OP(=O)(O)C(C)(O)CC)C(C)C1OC(c2cn(C)c(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C19H33N2O9P/c1-7-18(4,30-31(27,28)19(5,26)8-2)10(3)14-12(22)13(23)15(29-14)11-9-21(6)17(25)20-16(11)24/h9-10,12-15,22-23,26H,7-8H2,1-6H3,(H,27,28)(H,20,24,25)
InChIKeySUBOMIZCHDDPKX-UHFFFAOYSA-N
MW464.45 g/mol
LogP0.36
Rot. Bonds8

About [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123875303) has the molecular formula C19H33N2O9P and a molecular weight of 464.45 g/mol. Its IUPAC name is [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID123875303
Molecular FormulaC19H33N2O9P
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC Name[2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(OP(=O)(O)C(C)(O)CC)C(C)C1OC(c2cn(C)c(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C19H33N2O9P/c1-7-18(4,30-31(27,28)19(5,26)8-2)10(3)14-12(22)13(23)15(29-14)11-9-21(6)17(25)20-16(11)24/h9-10,12-15,22-23,26H,7-8H2,1-6H3,(H,27,28)(H,20,24,25)
InChIKeySUBOMIZCHDDPKX-UHFFFAOYSA-N
XLogP0.36
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 50.36
H-Bond Donors ≤ 55
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 [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123875303) is [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(OP(=O)(O)C(C)(O)CC)C(C)C1OC(c2cn(C)c(=O)[nH]c2=O)C(O)C1O.
What is the InChIKey of [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is SUBOMIZCHDDPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N2O9P/c1-7-18(4,30-31(27,28)19(5,26)8-2)10(3)14-12(22)13(23)15(29-14)11-9-21(6)17(25)20-16(11)24/h9-10,12-15,22-23,26H,7-8H2,1-6H3,(H,27,28)(H,20,24,25).
What are the key properties of [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
[2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 464.45 g/mol, XLogP of 0.36, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123875303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).