[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium

C18H27F2N7O6P+ — CID 138647681

About [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium

[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium (PubChem CID 138647681) has the molecular formula C18H27F2N7O6P+ and a molecular weight of 506.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
• PubChem CID: 138647681
• Molecular Formula: C18H27F2N7O6P+
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.17
• IUPAC Name: [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
• SMILES: CCOC(=O)[C@@H](C)N[P+](=O)OC[C@@]1(F)O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C18H27F2N7O6P/c1-6-31-13(28)9(2)25-34(30)32-7-18(20)14(29)17(3,19)15(33-18)27-8-22-10-11(26(4)5)23-16(21)24-12(10)27/h8-9,14-15,29H,6-7H2,1-5H3,(H,25,30)(H2,21,23,24)/q+1/t9-,14+,15-,17-,18-/m1/s1
• InChIKey: HVKJYBDYGCKZGG-OQCPRCEYSA-N
• XLogP: 0.97
• TPSA: 166.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
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 [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The IUPAC name of [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium (CID 138647681) is [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The canonical SMILES for [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium is CCOC(=O)[C@@H](C)N[P+](=O)OC[C@@]1(F)O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@](C)(F)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The InChIKey is HVKJYBDYGCKZGG-OQCPRCEYSA-N. The full InChI is InChI=1S/C18H27F2N7O6P/c1-6-31-13(28)9(2)25-34(30)32-7-18(20)14(29)17(3,19)15(33-18)27-8-22-10-11(26(4)5)23-16(21)24-12(10)27/h8-9,14-15,29H,6-7H2,1-5H3,(H,25,30)(H2,21,23,24)/q+1/t9-,14+,15-,17-,18-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium has a molecular weight of 506.43 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium is sourced from PubChem (CID 138647681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).