[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

C11H16N5O9P — CID 137012424

About [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 137012424) has the molecular formula C11H16N5O9P and a molecular weight of 393.25 g/mol. Its IUPAC name is [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
• PubChem CID: 137012424
• Molecular Formula: C11H16N5O9P
• Molecular Weight: 393.25 g/mol
• Exact Mass: 393.07
• IUPAC Name: [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCC1OC(n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O
• InChI: InChI=1S/C11H16N5O9P/c1-23-26(21,22)24-2-3-5(17)6(18)9(25-3)16-7-4(13-11(16)20)8(19)15-10(12)14-7/h3,5-6,9,17-18H,2H2,1H3,(H,13,20)(H,21,22)(H3,12,14,15,19)
• InChIKey: SMIASJNIFYHOPR-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 215.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	393.25
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	6
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 [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 137012424) is [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OCC1OC(n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O.

What is the InChIKey of [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is SMIASJNIFYHOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O9P/c1-23-26(21,22)24-2-3-5(17)6(18)9(25-3)16-7-4(13-11(16)20)8(19)15-10(12)14-7/h3,5-6,9,17-18H,2H2,1H3,(H,13,20)(H,21,22)(H3,12,14,15,19).

What are the key properties of [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 393.25 g/mol, XLogP of -2.62, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 137012424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).