[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate

C18H32N5O13P3 — CID 154589591

About [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate (PubChem CID 154589591) has the molecular formula C18H32N5O13P3 and a molecular weight of 619.40 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 154589591
• Molecular Formula: C18H32N5O13P3
• Molecular Weight: 619.40 g/mol
• Exact Mass: 619.12
• IUPAC Name: [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate
• SMILES: CNCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C18H32N5O13P3/c1-12-14-17(21-10-20-12)23(11-22-14)18-16(25)15(24)13(34-18)9-33-38(28,29)36-39(30,31)35-37(26,27)32-8-6-4-3-5-7-19-2/h10-11,13,15-16,18-19,24-25H,3-9H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t13-,15?,16+,18-/m1/s1
• InChIKey: WNAWWNQVMORXAF-QCXFBXDMSA-N
• XLogP: 0.90
• TPSA: 254.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.40
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate (CID 154589591) is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate is CNCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate?

The InChIKey is WNAWWNQVMORXAF-QCXFBXDMSA-N. The full InChI is InChI=1S/C18H32N5O13P3/c1-12-14-17(21-10-20-12)23(11-22-14)18-16(25)15(24)13(34-18)9-33-38(28,29)36-39(30,31)35-37(26,27)32-8-6-4-3-5-7-19-2/h10-11,13,15-16,18-19,24-25H,3-9H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t13-,15?,16+,18-/m1/s1.

What are the key properties of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate?

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate has a molecular weight of 619.40 g/mol, XLogP of 0.90, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 154589591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).