[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

C21H31FN3O7PS — CID 122544943

IUPAC[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
SMILESCCC(C)(C[C@H]1O[C@@H](c2cc3nc(F)c(C)nc3[nH]c2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C21H31FN3O7PS/c1-6-20(4,32-33(29,30)21(5,28)7-2)9-13-14(26)15(27)16(31-13)11-8-12-18(25-19(11)34)23-10(3)17(22)24-12/h8,13-16,26-28H,6-7,9H2,1-5H3,(H,29,30)(H,23,25,34)/t13-,14?,15+,16+,20?,21?/m1/s1
InChIKeyRFDNTNCUNVUJFY-YKBDWTOTSA-N
MW519.53 g/mol
LogP3.18
Rot. Bonds8

About [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

[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 (PubChem CID 122544943) has the molecular formula C21H31FN3O7PS and a molecular weight of 519.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122544943
Molecular FormulaC21H31FN3O7PS
Molecular Weight519.53 g/mol
Exact Mass519.16
IUPAC Name[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
SMILESCCC(C)(C[C@H]1O[C@@H](c2cc3nc(F)c(C)nc3[nH]c2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C21H31FN3O7PS/c1-6-20(4,32-33(29,30)21(5,28)7-2)9-13-14(26)15(27)16(31-13)11-8-12-18(25-19(11)34)23-10(3)17(22)24-12/h8,13-16,26-28H,6-7,9H2,1-5H3,(H,29,30)(H,23,25,34)/t13-,14?,15+,16+,20?,21?/m1/s1
InChIKeyRFDNTNCUNVUJFY-YKBDWTOTSA-N
XLogP3.18
TPSA158.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C[C@H]1O[C@@H](c2cc3nc(F)c(C)nc3[nH]c2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of [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?
The InChIKey is RFDNTNCUNVUJFY-YKBDWTOTSA-N. The full InChI is InChI=1S/C21H31FN3O7PS/c1-6-20(4,32-33(29,30)21(5,28)7-2)9-13-14(26)15(27)16(31-13)11-8-12-18(25-19(11)34)23-10(3)17(22)24-12/h8,13-16,26-28H,6-7,9H2,1-5H3,(H,29,30)(H,23,25,34)/t13-,14?,15+,16+,20?,21?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 519.53 g/mol, XLogP of 3.18, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122544943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).