[1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C19H33N6O7P — CID 129214470

About [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 129214470) has the molecular formula C19H33N6O7P and a molecular weight of 488.48 g/mol. Its IUPAC name is [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 129214470
• Molecular Formula: C19H33N6O7P
• Molecular Weight: 488.48 g/mol
• Exact Mass: 488.21
• IUPAC Name: [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(C)(CC1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C19H33N6O7P/c1-6-18(3,32-33(29,30)19(4,28)7-2)8-10-12(26)13(27)16(31-10)25-9-22-11-14(21-5)23-17(20)24-15(11)25/h9-10,12-13,16,26-28H,6-8H2,1-5H3,(H,29,30)(H3,20,21,23,24)/t10?,12-,13-,16-,18?,19?/m1/s1
• InChIKey: RGMFHXWSCIHBJV-KYYDQQKOSA-N
• XLogP: 0.95
• TPSA: 198.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.48
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 129214470) is [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(CC1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC.

What is the InChIKey of [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is RGMFHXWSCIHBJV-KYYDQQKOSA-N. The full InChI is InChI=1S/C19H33N6O7P/c1-6-18(3,32-33(29,30)19(4,28)7-2)8-10-12(26)13(27)16(31-10)25-9-22-11-14(21-5)23-17(20)24-15(11)25/h9-10,12-13,16,26-28H,6-8H2,1-5H3,(H,29,30)(H3,20,21,23,24)/t10?,12-,13-,16-,18?,19?/m1/s1.

What are the key properties of [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

[1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 488.48 g/mol, XLogP of 0.95, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 129214470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).