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

C18H30N5O8P — CID 118650056

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

[1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid (PubChem CID 118650056) has the molecular formula C18H30N5O8P and a molecular weight of 475.44 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
• PubChem CID: 118650056
• Molecular Formula: C18H30N5O8P
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.18
• IUPAC Name: [1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
• SMILES: CCC(O)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H30N5O8P/c1-5-10(24)32(27,28)31-18(3,6-2)7-9-12(25)13(26)16(30-9)23-8-20-11-14(23)21-17(19)22-15(11)29-4/h8-10,12-13,16,24-26H,5-7H2,1-4H3,(H,27,28)(H2,19,21,22)/t9-,10?,12-,13-,16-,18?/m1/s1
• InChIKey: APFXIXLDNKEDAB-VRRBFWNTSA-N
• XLogP: 0.53
• TPSA: 195.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
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-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid?

The IUPAC name of [1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid (CID 118650056) is [1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid.

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

The canonical SMILES for [1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid is CCC(O)P(=O)(O)OC(C)(CC)C[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is APFXIXLDNKEDAB-VRRBFWNTSA-N. The full InChI is InChI=1S/C18H30N5O8P/c1-5-10(24)32(27,28)31-18(3,6-2)7-9-12(25)13(26)16(30-9)23-8-20-11-14(23)21-17(19)22-15(11)29-4/h8-10,12-13,16,24-26H,5-7H2,1-4H3,(H,27,28)(H2,19,21,22)/t9-,10?,12-,13-,16-,18?/m1/s1.

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

[1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid has a molecular weight of 475.44 g/mol, XLogP of 0.53, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid is sourced from PubChem (CID 118650056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).