[1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C20H28F2N3O8PS — CID 122544960

IUPAC[1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1O[C@@H](c2cn3c(F)c(F)c(=O)[nH]c3nc2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C20H28F2N3O8PS/c1-5-19(3,33-34(30,31)20(4,29)6-2)7-10-12(26)13(27)14(32-10)9-8-25-15(22)11(21)16(28)23-18(25)24-17(9)35/h8,10,12-14,26-27,29H,5-7H2,1-4H3,(H,30,31)(H,23,24,28,35)/t10-,12?,13+,14+,19?,20?/m1/s1
InChIKeyACNMDRQGRFLISF-DVDVHLOISA-N
MW539.49 g/mol
LogP2.07
Rot. Bonds8

About [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 122544960) has the molecular formula C20H28F2N3O8PS and a molecular weight of 539.49 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID122544960
Molecular FormulaC20H28F2N3O8PS
Molecular Weight539.49 g/mol
Exact Mass539.13
IUPAC Name[1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1O[C@@H](c2cn3c(F)c(F)c(=O)[nH]c3nc2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C20H28F2N3O8PS/c1-5-19(3,33-34(30,31)20(4,29)6-2)7-10-12(26)13(27)14(32-10)9-8-25-15(22)11(21)16(28)23-18(25)24-17(9)35/h8,10,12-14,26-27,29H,5-7H2,1-4H3,(H,30,31)(H,23,24,28,35)/t10-,12?,13+,14+,19?,20?/m1/s1
InChIKeyACNMDRQGRFLISF-DVDVHLOISA-N
XLogP2.07
TPSA166.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid with MolForge

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Related Compounds

[1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544799
[1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544915
[1-[5-(6-fluoro-7-methyl-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123300709
[1-[(2R,4S,5S)-5-(2-fluoro-3-methyl-6-sulfanylidene-5H-pyrido[2,3-b]pyrazin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544943
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
[1-[(2R,4S,5S)-3,4-dihydroxy-5-[6-oxo-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544984
[1-[(2R,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 144823748
[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123587373
[[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543460
[1-[(2R,4S,5S)-3,4-dihydroxy-5-(2-oxo-7-sulfanylidene-1,8-dihydropyrido[2,3-d]pyrimidin-6-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 122544595
[1-[(2R,4S,5S)-5-(6-ethynyl-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544810
[1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544719

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 122544960) is [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(C[C@H]1O[C@@H](c2cn3c(F)c(F)c(=O)[nH]c3nc2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is ACNMDRQGRFLISF-DVDVHLOISA-N. The full InChI is InChI=1S/C20H28F2N3O8PS/c1-5-19(3,33-34(30,31)20(4,29)6-2)7-10-12(26)13(27)14(32-10)9-8-25-15(22)11(21)16(28)23-18(25)24-17(9)35/h8,10,12-14,26-27,29H,5-7H2,1-4H3,(H,30,31)(H,23,24,28,35)/t10-,12?,13+,14+,19?,20?/m1/s1.
What are the key properties of [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
[1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 539.49 g/mol, XLogP of 2.07, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 122544960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).