[1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

C17H28N5O9P — CID 137018867

About [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

[1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (PubChem CID 137018867) has the molecular formula C17H28N5O9P and a molecular weight of 477.41 g/mol. Its IUPAC name is [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
• PubChem CID: 137018867
• Molecular Formula: C17H28N5O9P
• Molecular Weight: 477.41 g/mol
• Exact Mass: 477.16
• IUPAC Name: [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
• SMILES: CCC(C)(CC1OC(n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O)OP(=O)(O)C(C)(C)O
• InChI: InChI=1S/C17H28N5O9P/c1-5-17(4,31-32(28,29)16(2,3)27)6-7-9(23)10(24)13(30-7)22-11-8(19-15(22)26)12(25)21-14(18)20-11/h7,9-10,13,23-24,27H,5-6H2,1-4H3,(H,19,26)(H,28,29)(H3,18,20,21,25)
• InChIKey: QVOAXIGWPCMMQT-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 226.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	477.41
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	7
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 [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?

The IUPAC name of [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (CID 137018867) is [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.

What is the SMILES notation for [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?

The canonical SMILES for [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is CCC(C)(CC1OC(n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O)OP(=O)(O)C(C)(C)O.

What is the InChIKey of [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?

The InChIKey is QVOAXIGWPCMMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O9P/c1-5-17(4,31-32(28,29)16(2,3)27)6-7-9(23)10(24)13(30-7)22-11-8(19-15(22)26)12(25)21-14(18)20-11/h7,9-10,13,23-24,27H,5-6H2,1-4H3,(H,19,26)(H,28,29)(H3,18,20,21,25).

What are the key properties of [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?

[1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid has a molecular weight of 477.41 g/mol, XLogP of -0.90, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 137018867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).