[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

C21H32N3O8PS — CID 122544595

IUPAC[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
SMILESCCC(C)(C[C@H]1O[C@@H](c2cc3cnc(=O)[nH]c3[nH]c2=S)[C@@H](O)C1O)OP(=O)(O)C(O)(CC)CC
InChIInChI=1S/C21H32N3O8PS/c1-5-20(4,32-33(29,30)21(28,6-2)7-3)9-13-14(25)15(26)16(31-13)12-8-11-10-22-19(27)24-17(11)23-18(12)34/h8,10,13-16,25-26,28H,5-7,9H2,1-4H3,(H,29,30)(H2,22,23,24,27,34)/t13-,14?,15+,16+,20?/m1/s1
InChIKeyKGKWXVOKURKFDQ-RLVYFCSOSA-N
MW517.54 g/mol
LogP2.41
Rot. Bonds9

About [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

[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 (PubChem CID 122544595) has the molecular formula C21H32N3O8PS and a molecular weight of 517.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122544595
Molecular FormulaC21H32N3O8PS
Molecular Weight517.54 g/mol
Exact Mass517.16
IUPAC Name[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
SMILESCCC(C)(C[C@H]1O[C@@H](c2cc3cnc(=O)[nH]c3[nH]c2=S)[C@@H](O)C1O)OP(=O)(O)C(O)(CC)CC
InChIInChI=1S/C21H32N3O8PS/c1-5-20(4,32-33(29,30)21(28,6-2)7-3)9-13-14(25)15(26)16(31-13)12-8-11-10-22-19(27)24-17(11)23-18(12)34/h8,10,13-16,25-26,28H,5-7,9H2,1-4H3,(H,29,30)(H2,22,23,24,27,34)/t13-,14?,15+,16+,20?/m1/s1
InChIKeyKGKWXVOKURKFDQ-RLVYFCSOSA-N
XLogP2.41
TPSA177.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 52.41
H-Bond Donors ≤ 56
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)-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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C[C@H]1O[C@@H](c2cc3cnc(=O)[nH]c3[nH]c2=S)[C@@H](O)C1O)OP(=O)(O)C(O)(CC)CC.
What is the InChIKey of [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?
The InChIKey is KGKWXVOKURKFDQ-RLVYFCSOSA-N. The full InChI is InChI=1S/C21H32N3O8PS/c1-5-20(4,32-33(29,30)21(28,6-2)7-3)9-13-14(25)15(26)16(31-13)12-8-11-10-22-19(27)24-17(11)23-18(12)34/h8,10,13-16,25-26,28H,5-7,9H2,1-4H3,(H,29,30)(H2,22,23,24,27,34)/t13-,14?,15+,16+,20?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 517.54 g/mol, XLogP of 2.41, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122544595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).