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

C19H23N5O8P2 — CID 16737932

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

[(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 16737932) has the molecular formula C19H23N5O8P2 and a molecular weight of 511.37 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• PubChem CID: 16737932
• Molecular Formula: C19H23N5O8P2
• Molecular Weight: 511.37 g/mol
• Exact Mass: 511.10
• IUPAC Name: [(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• SMILES: CNc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
• InChI: InChI=1S/C19H23N5O8P2/c1-20-17-15-18(23-16(22-17)11-5-3-2-4-6-11)24(10-21-15)13-7-14(32-34(28,29)30)19(8-12(13)19)9-31-33(25,26)27/h2-6,10,12-14H,7-9H2,1H3,(H,20,22,23)(H2,25,26,27)(H2,28,29,30)/t12-,13-,14+,19+/m1/s1
• InChIKey: OFUMALJRWRDDLP-PXWIGAEESA-N
• XLogP: 2.07
• TPSA: 189.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (CID 16737932) is [(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is CNc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12.

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

The InChIKey is OFUMALJRWRDDLP-PXWIGAEESA-N. The full InChI is InChI=1S/C19H23N5O8P2/c1-20-17-15-18(23-16(22-17)11-5-3-2-4-6-11)24(10-21-15)13-7-14(32-34(28,29)30)19(8-12(13)19)9-31-33(25,26)27/h2-6,10,12-14H,7-9H2,1H3,(H,20,22,23)(H2,25,26,27)(H2,28,29,30)/t12-,13-,14+,19+/m1/s1.

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

[(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 511.37 g/mol, XLogP of 2.07, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 16737932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).