[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate

C20H31N5O10P+ — CID 163875827

About [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate

[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate (PubChem CID 163875827) has the molecular formula C20H31N5O10P+ and a molecular weight of 532.47 g/mol. Its IUPAC name is [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate
• PubChem CID: 163875827
• Molecular Formula: C20H31N5O10P+
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.18
• IUPAC Name: [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOC1O[P+]1(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
• InChI: InChI=1S/C20H31N5O10P/c1-12(2)33-18(26)28-9-30-20-35-36(20,32-10-29-19(27)34-13(3)4)11-31-14(5)6-25-8-24-15-16(21)22-7-23-17(15)25/h7-8,12-14,20H,6,9-11H2,1-5H3,(H2,21,22,23)/q+1/t14-,20?,36?/m1/s1
• InChIKey: IVFGSUITNTYSTD-FFECXGCJSA-N
• XLogP: 3.00
• TPSA: 180.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate (CID 163875827) is [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOC1O[P+]1(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.

What is the InChIKey of [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate?

The InChIKey is IVFGSUITNTYSTD-FFECXGCJSA-N. The full InChI is InChI=1S/C20H31N5O10P/c1-12(2)33-18(26)28-9-30-20-35-36(20,32-10-29-19(27)34-13(3)4)11-31-14(5)6-25-8-24-15-16(21)22-7-23-17(15)25/h7-8,12-14,20H,6,9-11H2,1-5H3,(H2,21,22,23)/q+1/t14-,20?,36?/m1/s1.

What are the key properties of [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate?

[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate has a molecular weight of 532.47 g/mol, XLogP of 3.00, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 163875827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).