azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

C14H30N10O8P2 — CID 16738308

About azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 16738308) has the molecular formula C14H30N10O8P2 and a molecular weight of 528.40 g/mol. Its IUPAC name is azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• PubChem CID: 16738308
• Molecular Formula: C14H30N10O8P2
• Molecular Weight: 528.40 g/mol
• Exact Mass: 528.17
• IUPAC Name: azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• SMILES: CNc1nc(C#N)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12.N.N.N.N
• InChI: InChI=1S/C14H18N6O8P2.4H3N/c1-16-12-11-13(19-10(4-15)18-12)20(6-17-11)8-2-9(28-30(24,25)26)14(3-7(8)14)5-27-29(21,22)23;;;;/h6-9H,2-3,5H2,1H3,(H,16,18,19)(H2,21,22,23)(H2,24,25,26);4*1H3/t7-,8-,9+,14+;;;;/m1..../s1
• InChIKey: BOEQRSWMSWTKKR-XNABIDQGSA-N
• XLogP: 0.93
• TPSA: 352.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The IUPAC name of azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (CID 16738308) is azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

What is the SMILES notation for azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The canonical SMILES for azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is CNc1nc(C#N)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12.N.N.N.N.

What is the InChIKey of azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The InChIKey is BOEQRSWMSWTKKR-XNABIDQGSA-N. The full InChI is InChI=1S/C14H18N6O8P2.4H3N/c1-16-12-11-13(19-10(4-15)18-12)20(6-17-11)8-2-9(28-30(24,25)26)14(3-7(8)14)5-27-29(21,22)23;;;;/h6-9H,2-3,5H2,1H3,(H,16,18,19)(H2,21,22,23)(H2,24,25,26);4*1H3/t7-,8-,9+,14+;;;;/m1..../s1.

What are the key properties of azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 528.40 g/mol, XLogP of 0.93, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 16738308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).