3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid

C19H32N5O7P — CID 129144611

About 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid

3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid (PubChem CID 129144611) has the molecular formula C19H32N5O7P and a molecular weight of 473.47 g/mol. Its IUPAC name is 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
• PubChem CID: 129144611
• Molecular Formula: C19H32N5O7P
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.20
• IUPAC Name: 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
• SMILES: CCC(CC)(CC1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O
• InChI: InChI=1S/C19H32N5O7P/c1-6-19(7-2,31-32(28,29)18(3,4)27)8-11-13(25)14(26)17(30-11)24-10-23-12-15(20-5)21-9-22-16(12)24/h9-11,13-14,17,25-27H,6-8H2,1-5H3,(H,28,29)(H,20,21,22)/t11?,13-,14-,17-/m1/s1
• InChIKey: HBQQTWKDIFYBDH-LZLKQYFISA-N
• XLogP: 1.37
• TPSA: 172.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid?

The IUPAC name of 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid (CID 129144611) is 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid.

What is the SMILES notation for 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid?

The canonical SMILES for 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid is CCC(CC)(CC1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O.

What is the InChIKey of 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid?

The InChIKey is HBQQTWKDIFYBDH-LZLKQYFISA-N. The full InChI is InChI=1S/C19H32N5O7P/c1-6-19(7-2,31-32(28,29)18(3,4)27)8-11-13(25)14(26)17(30-11)24-10-23-12-15(20-5)21-9-22-16(12)24/h9-11,13-14,17,25-27H,6-8H2,1-5H3,(H,28,29)(H,20,21,22)/t11?,13-,14-,17-/m1/s1.

What are the key properties of 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid?

3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid has a molecular weight of 473.47 g/mol, XLogP of 1.37, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 129144611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).