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

C11H16N4O11P2 — CID 163199209

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

[(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 163199209) has the molecular formula C11H16N4O11P2 and a molecular weight of 442.21 g/mol. Its IUPAC name is [(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 163199209
• Molecular Formula: C11H16N4O11P2
• Molecular Weight: 442.21 g/mol
• Exact Mass: 442.03
• IUPAC Name: [(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=c1[nH]cnc2c1ncn2C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C1O
• InChI: InChI=1S/C11H16N4O11P2/c16-8-5(1-15-4-14-7-10(15)12-3-13-11(7)18)25-6(9(8)17)2-24-28(22,23)26-27(19,20)21/h3-6,8-9,16-17H,1-2H2,(H,22,23)(H,12,13,18)(H2,19,20,21)/t5-,6+,8?,9-/m0/s1
• InChIKey: MRJXKBZSHRSQCM-BVNNJOMPSA-N
• XLogP: -2.16
• TPSA: 226.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	442.21
LogP ≤ 5	-2.16
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 [(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 163199209) is [(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1[nH]cnc2c1ncn2C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)C1O.

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

The InChIKey is MRJXKBZSHRSQCM-BVNNJOMPSA-N. The full InChI is InChI=1S/C11H16N4O11P2/c16-8-5(1-15-4-14-7-10(15)12-3-13-11(7)18)25-6(9(8)17)2-24-28(22,23)26-27(19,20)21/h3-6,8-9,16-17H,1-2H2,(H,22,23)(H,12,13,18)(H2,19,20,21)/t5-,6+,8?,9-/m0/s1.

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

[(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 442.21 g/mol, XLogP of -2.16, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-3,4-dihydroxy-5-[(6-oxo-1H-purin-9-yl)methyl]oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 163199209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).