[1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C21H34N3O7PS — CID 122544786

About [1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 122544786) has the molecular formula C21H34N3O7PS and a molecular weight of 503.56 g/mol. Its IUPAC name is [1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]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,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 122544786
• Molecular Formula: C21H34N3O7PS
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.19
• IUPAC Name: [1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(C)(C[C@H]1O[C@@H](n2cc3c(C)c(C)[nH]c3nc2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C21H34N3O7PS/c1-7-20(5,31-32(28,29)21(6,27)8-2)9-14-15(25)16(26)18(30-14)24-10-13-11(3)12(4)22-17(13)23-19(24)33/h10,14-16,18,25-27H,7-9H2,1-6H3,(H,28,29)(H,22,23,33)/t14-,15?,16+,18-,20?,21?/m1/s1
• InChIKey: LVJMAOHWOSCJMK-GSVHSSHSSA-N
• XLogP: 3.21
• TPSA: 150.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]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,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 122544786) is [1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]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,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]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,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]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](n2cc3c(C)c(C)[nH]c3nc2=S)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC.

What is the InChIKey of [1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is LVJMAOHWOSCJMK-GSVHSSHSSA-N. The full InChI is InChI=1S/C21H34N3O7PS/c1-7-20(5,31-32(28,29)21(6,27)8-2)9-14-15(25)16(26)18(30-14)24-10-13-11(3)12(4)22-17(13)23-19(24)33/h10,14-16,18,25-27H,7-9H2,1-6H3,(H,28,29)(H,22,23,33)/t14-,15?,16+,18-,20?,21?/m1/s1.

What are the key properties of [1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

[1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 503.56 g/mol, XLogP of 3.21, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 122544786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).