(2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C25H26FN7O5 — CID 118198234

About (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 118198234) has the molecular formula C25H26FN7O5 and a molecular weight of 523.53 g/mol. Its IUPAC name is (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 118198234
• Molecular Formula: C25H26FN7O5
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.20
• IUPAC Name: (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccc(F)cc4)C4CCC4)nc32)[C@H](O)C1O
• InChI: InChI=1S/C25H26FN7O5/c1-28-23(36)20-18(34)19(35)25(38-20)33-12-29-17-21(27)30-16(31-22(17)33)6-3-11-32(15-4-2-5-15)24(37)13-7-9-14(26)10-8-13/h7-10,12,15,18-20,25,34-35H,2,4-5,11H2,1H3,(H,28,36)(H2,27,30,31)/t18?,19-,20+,25-/m1/s1
• InChIKey: TXBPNIUROAOBFA-XHYUGHRXSA-N
• XLogP: -0.04
• TPSA: 168.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 118198234) is (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

What is the SMILES notation for (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The canonical SMILES for (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccc(F)cc4)C4CCC4)nc32)[C@H](O)C1O.

What is the InChIKey of (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is TXBPNIUROAOBFA-XHYUGHRXSA-N. The full InChI is InChI=1S/C25H26FN7O5/c1-28-23(36)20-18(34)19(35)25(38-20)33-12-29-17-21(27)30-16(31-22(17)33)6-3-11-32(15-4-2-5-15)24(37)13-7-9-14(26)10-8-13/h7-10,12,15,18-20,25,34-35H,2,4-5,11H2,1H3,(H,28,36)(H2,27,30,31)/t18?,19-,20+,25-/m1/s1.

What are the key properties of (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

(2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 523.53 g/mol, XLogP of -0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 118198234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).