[[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C19H32N5O10P — CID 163994781

About [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 163994781) has the molecular formula C19H32N5O10P and a molecular weight of 521.46 g/mol. Its IUPAC name is [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 163994781
• Molecular Formula: C19H32N5O10P
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.19
• IUPAC Name: [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c1NCN=C2N)OCOC(=O)OC(C)C
• InChI: InChI=1S/C19H32N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h8,12-14,22H,6-7,9-11H2,1-5H3,(H2,20,21)/t14-/m1/s1
• InChIKey: UDSPDEUGFLBCNA-CQSZACIVSA-N
• XLogP: 2.60
• TPSA: 184.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 163994781) is [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c1NCN=C2N)OCOC(=O)OC(C)C.

What is the InChIKey of [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is UDSPDEUGFLBCNA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H32N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h8,12-14,22H,6-7,9-11H2,1-5H3,(H2,20,21)/t14-/m1/s1.

What are the key properties of [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 521.46 g/mol, XLogP of 2.60, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 163994781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).