[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate

C14H23N5O11P2 — CID 166863456

About [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate

[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 166863456) has the molecular formula C14H23N5O11P2 and a molecular weight of 499.31 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 166863456
• Molecular Formula: C14H23N5O11P2
• Molecular Weight: 499.31 g/mol
• Exact Mass: 499.09
• IUPAC Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CC1(COP(=O)(O)OP(=O)(O)O)OC(C)(n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)C1(C)O
• InChI: InChI=1S/C14H23N5O11P2/c1-11(5-28-32(26,27)30-31(23,24)25)12(2,21)13(3,22)14(4,29-11)19-6-16-7-8(19)17-10(15)18-9(7)20/h6,21-22H,5H2,1-4H3,(H,26,27)(H2,23,24,25)(H3,15,17,18,20)
• InChIKey: BVCWRKPBEMQXMP-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 252.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.31
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	7
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 [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 166863456) is [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate is CC1(COP(=O)(O)OP(=O)(O)O)OC(C)(n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)C1(C)O.

What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is BVCWRKPBEMQXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O11P2/c1-11(5-28-32(26,27)30-31(23,24)25)12(2,21)13(3,22)14(4,29-11)19-6-16-7-8(19)17-10(15)18-9(7)20/h6,21-22H,5H2,1-4H3,(H,26,27)(H2,23,24,25)(H3,15,17,18,20).

What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate?

[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 499.31 g/mol, XLogP of -1.11, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 166863456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).