[methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate

C20H33N4O10P — CID 167699547

About [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate

[methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate (PubChem CID 167699547) has the molecular formula C20H33N4O10P and a molecular weight of 520.48 g/mol. Its IUPAC name is [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate.

Molecular Properties

• Compound Name: [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate
• PubChem CID: 167699547
• Molecular Formula: C20H33N4O10P
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.19
• IUPAC Name: [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate
• SMILES: CC(C)OC(=O)O.COP(=O)(CO[C@H](C)Cn1cnc2c(C)ncnc21)OCOC(=O)OC(C)C
• InChI: InChI=1S/C16H25N4O7P.C4H8O3/c1-11(2)27-16(21)24-9-26-28(22,23-5)10-25-12(3)6-20-8-19-14-13(4)17-7-18-15(14)20;1-3(2)7-4(5)6/h7-8,11-12H,6,9-10H2,1-5H3;3H,1-2H3,(H,5,6)/t12-,28?;/m1./s1
• InChIKey: YDZHQEHMXLEUII-PNOPVXOPSA-N
• XLogP: 3.96
• TPSA: 170.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate?

The IUPAC name of [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate (CID 167699547) is [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate.

What is the SMILES notation for [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate?

The canonical SMILES for [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate is CC(C)OC(=O)O.COP(=O)(CO[C@H](C)Cn1cnc2c(C)ncnc21)OCOC(=O)OC(C)C.

What is the InChIKey of [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate?

The InChIKey is YDZHQEHMXLEUII-PNOPVXOPSA-N. The full InChI is InChI=1S/C16H25N4O7P.C4H8O3/c1-11(2)27-16(21)24-9-26-28(22,23-5)10-25-12(3)6-20-8-19-14-13(4)17-7-18-15(14)20;1-3(2)7-4(5)6/h7-8,11-12H,6,9-10H2,1-5H3;3H,1-2H3,(H,5,6)/t12-,28?;/m1./s1.

What are the key properties of [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate?

[methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate has a molecular weight of 520.48 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate is sourced from PubChem (CID 167699547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).