[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium

C21H29ClN6O6P+ — CID 167276613

About [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium (PubChem CID 167276613) has the molecular formula C21H29ClN6O6P+ and a molecular weight of 527.93 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium
• PubChem CID: 167276613
• Molecular Formula: C21H29ClN6O6P+
• Molecular Weight: 527.93 g/mol
• Exact Mass: 527.16
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium
• SMILES: C#C[C@]1(CO[P+](=O)C(C)(C)N[C@H](C)C(=O)OC(C)C)O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
• InChI: InChI=1S/C21H29ClN6O6P/c1-7-21(9-32-35(31)20(5,6)27-12(4)18(30)33-11(2)3)13(29)8-14(34-21)28-10-24-15-16(23)25-19(22)26-17(15)28/h1,10-14,27,29H,8-9H2,2-6H3,(H2,23,25,26)/q+1/t12-,13+,14-,21-/m1/s1
• InChIKey: KBDBXXFJUUJICS-VJAMOUOBSA-N
• XLogP: 2.14
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium (CID 167276613) is [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium is C#C[C@]1(CO[P+](=O)C(C)(C)N[C@H](C)C(=O)OC(C)C)O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium?

The InChIKey is KBDBXXFJUUJICS-VJAMOUOBSA-N. The full InChI is InChI=1S/C21H29ClN6O6P/c1-7-21(9-32-35(31)20(5,6)27-12(4)18(30)33-11(2)3)13(29)8-14(34-21)28-10-24-15-16(23)25-19(22)26-17(15)28/h1,10-14,27,29H,8-9H2,2-6H3,(H2,23,25,26)/q+1/t12-,13+,14-,21-/m1/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium?

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium has a molecular weight of 527.93 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium is sourced from PubChem (CID 167276613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).