3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

C21H31FN3O9P — CID 123330177

IUPAC3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(CC)(CC1OC(c2cn3cc(F)c(=O)[nH]c3nc2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C21H31FN3O9P/c1-5-20(4,30)35(31,32)34-21(6-2,7-3)8-13-14(26)15(27)16(33-13)11-9-25-10-12(22)18(29)24-19(25)23-17(11)28/h9-10,13-16,26-27,30H,5-8H2,1-4H3,(H,31,32)(H,23,24,28,29)
InChIKeyMXECFQXGPGNWJS-UHFFFAOYSA-N
MW519.46 g/mol
LogP0.95
Rot. Bonds9

About 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123330177) has the molecular formula C21H31FN3O9P and a molecular weight of 519.46 g/mol. Its IUPAC name is 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID123330177
Molecular FormulaC21H31FN3O9P
Molecular Weight519.46 g/mol
Exact Mass519.18
IUPAC Name3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(CC)(CC1OC(c2cn3cc(F)c(=O)[nH]c3nc2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C21H31FN3O9P/c1-5-20(4,30)35(31,32)34-21(6-2,7-3)8-13-14(26)15(27)16(33-13)11-9-25-10-12(22)18(29)24-19(25)23-17(11)28/h9-10,13-16,26-27,30H,5-8H2,1-4H3,(H,31,32)(H,23,24,28,29)
InChIKeyMXECFQXGPGNWJS-UHFFFAOYSA-N
XLogP0.95
TPSA183.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123330177) is 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(CC)(CC1OC(c2cn3cc(F)c(=O)[nH]c3nc2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is MXECFQXGPGNWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN3O9P/c1-5-20(4,30)35(31,32)34-21(6-2,7-3)8-13-14(26)15(27)16(33-13)11-9-25-10-12(22)18(29)24-19(25)23-17(11)28/h9-10,13-16,26-27,30H,5-8H2,1-4H3,(H,31,32)(H,23,24,28,29).
What are the key properties of 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?
3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 519.46 g/mol, XLogP of 0.95, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123330177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).