[(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium

C26H35FN8O7P+ — CID 87534312

About [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium

[(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium (PubChem CID 87534312) has the molecular formula C26H35FN8O7P+ and a molecular weight of 621.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
• PubChem CID: 87534312
• Molecular Formula: C26H35FN8O7P+
• Molecular Weight: 621.59 g/mol
• Exact Mass: 621.23
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
• SMILES: COC(=O)C(C)N(Oc1ccccc1)[P+](=O)OC[C@H]1O[C@@H](n2cnc3c(N4CCN(C)CC4)nc(N)nc32)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C26H35FN8O7P/c1-16(23(37)39-4)35(42-17-8-6-5-7-9-17)43(38)40-14-18-20(36)26(2,27)24(41-18)34-15-29-19-21(30-25(28)31-22(19)34)33-12-10-32(3)11-13-33/h5-9,15-16,18,20,24,36H,10-14H2,1-4H3,(H2,28,30,31)/q+1/t16?,18-,20-,24-,26-/m1/s1
• InChIKey: KPKANEIOHUBUSI-NPAMEBTASA-N
• XLogP: 1.68
• TPSA: 170.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium (CID 87534312) is [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium is COC(=O)C(C)N(Oc1ccccc1)[P+](=O)OC[C@H]1O[C@@H](n2cnc3c(N4CCN(C)CC4)nc(N)nc32)[C@](C)(F)[C@@H]1O.

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

The InChIKey is KPKANEIOHUBUSI-NPAMEBTASA-N. The full InChI is InChI=1S/C26H35FN8O7P/c1-16(23(37)39-4)35(42-17-8-6-5-7-9-17)43(38)40-14-18-20(36)26(2,27)24(41-18)34-15-29-19-21(30-25(28)31-22(19)34)33-12-10-32(3)11-13-33/h5-9,15-16,18,20,24,36H,10-14H2,1-4H3,(H2,28,30,31)/q+1/t16?,18-,20-,24-,26-/m1/s1.

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

[(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium has a molecular weight of 621.59 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-amino-6-(4-methylpiperazin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium is sourced from PubChem (CID 87534312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).