[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C14H21FN6O9P2 — CID 139294621

About [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 139294621) has the molecular formula C14H21FN6O9P2 and a molecular weight of 498.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 139294621
• Molecular Formula: C14H21FN6O9P2
• Molecular Weight: 498.30 g/mol
• Exact Mass: 498.08
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CN(c1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F)C1CC1
• InChI: InChI=1S/C14H21FN6O9P2/c1-20(6-2-3-6)11-9-12(19-14(16)18-11)21(5-17-9)13-8(15)10(22)7(29-13)4-28-32(26,27)30-31(23,24)25/h5-8,10,13,22H,2-4H2,1H3,(H,26,27)(H2,16,18,19)(H2,23,24,25)/t7-,8-,10-,13-/m1/s1
• InChIKey: ZHISTYLPUGOHMX-ISDYYCSASA-N
• XLogP: -0.17
• TPSA: 215.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.30
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	5
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 [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 139294621) is [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is CN(c1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F)C1CC1.

What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is ZHISTYLPUGOHMX-ISDYYCSASA-N. The full InChI is InChI=1S/C14H21FN6O9P2/c1-20(6-2-3-6)11-9-12(19-14(16)18-11)21(5-17-9)13-8(15)10(22)7(29-13)4-28-32(26,27)30-31(23,24)25/h5-8,10,13,22H,2-4H2,1H3,(H,26,27)(H2,16,18,19)(H2,23,24,25)/t7-,8-,10-,13-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 498.30 g/mol, XLogP of -0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 139294621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).