[(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

C17H31N2O9P — CID 126545524

IUPAC[(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCCC(C)(CC(O)[C@@H](O)[C@@H](OC)n1cc(C)c(=O)[nH]c1=O)OP(=O)(O)C(C)(C)O
InChIInChI=1S/C17H31N2O9P/c1-7-17(5,28-29(25,26)16(3,4)24)8-11(20)12(21)14(27-6)19-9-10(2)13(22)18-15(19)23/h9,11-12,14,20-21,24H,7-8H2,1-6H3,(H,25,26)(H,18,22,23)/t11?,12-,14-,17?/m1/s1
InChIKeySFZNRAKYWZRXJI-IZXXEFNBSA-N
MW438.41 g/mol
LogP0.20
Rot. Bonds10

About [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

[(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (PubChem CID 126545524) has the molecular formula C17H31N2O9P and a molecular weight of 438.41 g/mol. Its IUPAC name is [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
PubChem CID126545524
Molecular FormulaC17H31N2O9P
Molecular Weight438.41 g/mol
Exact Mass438.18
IUPAC Name[(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCCC(C)(CC(O)[C@@H](O)[C@@H](OC)n1cc(C)c(=O)[nH]c1=O)OP(=O)(O)C(C)(C)O
InChIInChI=1S/C17H31N2O9P/c1-7-17(5,28-29(25,26)16(3,4)24)8-11(20)12(21)14(27-6)19-9-10(2)13(22)18-15(19)23/h9,11-12,14,20-21,24H,7-8H2,1-6H3,(H,25,26)(H,18,22,23)/t11?,12-,14-,17?/m1/s1
InChIKeySFZNRAKYWZRXJI-IZXXEFNBSA-N
XLogP0.20
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The IUPAC name of [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (CID 126545524) is [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.
What is the SMILES notation for [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The canonical SMILES for [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is CCC(C)(CC(O)[C@@H](O)[C@@H](OC)n1cc(C)c(=O)[nH]c1=O)OP(=O)(O)C(C)(C)O.
What is the InChIKey of [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The InChIKey is SFZNRAKYWZRXJI-IZXXEFNBSA-N. The full InChI is InChI=1S/C17H31N2O9P/c1-7-17(5,28-29(25,26)16(3,4)24)8-11(20)12(21)14(27-6)19-9-10(2)13(22)18-15(19)23/h9,11-12,14,20-21,24H,7-8H2,1-6H3,(H,25,26)(H,18,22,23)/t11?,12-,14-,17?/m1/s1.
What are the key properties of [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
[(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid has a molecular weight of 438.41 g/mol, XLogP of 0.20, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 126545524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).