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

C19H32N5O8P — CID 122531943

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

[1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid (PubChem CID 122531943) has the molecular formula C19H32N5O8P and a molecular weight of 489.47 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid.

Molecular Properties

• Compound Name: [1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
• PubChem CID: 122531943
• Molecular Formula: C19H32N5O8P
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.20
• IUPAC Name: [1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
• SMILES: CCC(C)(C[C@H]1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)[C@@](C)(O)CC
• InChI: InChI=1S/C19H32N5O8P/c1-6-18(3,32-33(29,30)19(4,28)7-2)8-10-12(25)13(26)16(31-10)24-9-21-11-14(24)22-17(20)23(5)15(11)27/h9-10,12-13,16,25-26,28H,6-8H2,1-5H3,(H2,20,22)(H,29,30)/t10-,12-,13-,16-,18?,19-/m1/s1
• InChIKey: TYOOABDOSHOCMN-RWWULJFHSA-N
• XLogP: 0.21
• TPSA: 195.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	0.21
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-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid?

The IUPAC name of [1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid (CID 122531943) is [1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid.

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

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

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

The InChIKey is TYOOABDOSHOCMN-RWWULJFHSA-N. The full InChI is InChI=1S/C19H32N5O8P/c1-6-18(3,32-33(29,30)19(4,28)7-2)8-10-12(25)13(26)16(31-10)24-9-21-11-14(24)22-17(20)23(5)15(11)27/h9-10,12-13,16,25-26,28H,6-8H2,1-5H3,(H2,20,22)(H,29,30)/t10-,12-,13-,16-,18?,19-/m1/s1.

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

[1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid has a molecular weight of 489.47 g/mol, XLogP of 0.21, 8 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-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid is sourced from PubChem (CID 122531943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).