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

C23H24FN7O6 — CID 131974707

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

(3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 131974707) has the molecular formula C23H24FN7O6 and a molecular weight of 513.49 g/mol. Its IUPAC name is (3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 131974707
• Molecular Formula: C23H24FN7O6
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.18
• IUPAC Name: (3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)C1OC(n2cnc3c(N)nc(C#CCN(C)C(=O)c4ccc(OC)c(F)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H24FN7O6/c1-26-21(34)18-16(32)17(33)23(37-18)31-10-27-15-19(25)28-14(29-20(15)31)5-4-8-30(2)22(35)11-6-7-13(36-3)12(24)9-11/h6-7,9-10,16-18,23,32-33H,8H2,1-3H3,(H,26,34)(H2,25,28,29)/t16-,17+,18?,23?/m0/s1
• InChIKey: LWKLUDODTNBZMU-RXSOGCBNSA-N
• XLogP: -0.95
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 131974707) is (3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

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

The canonical SMILES for (3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)C1OC(n2cnc3c(N)nc(C#CCN(C)C(=O)c4ccc(OC)c(F)c4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is LWKLUDODTNBZMU-RXSOGCBNSA-N. The full InChI is InChI=1S/C23H24FN7O6/c1-26-21(34)18-16(32)17(33)23(37-18)31-10-27-15-19(25)28-14(29-20(15)31)5-4-8-30(2)22(35)11-6-7-13(36-3)12(24)9-11/h6-7,9-10,16-18,23,32-33H,8H2,1-3H3,(H,26,34)(H2,25,28,29)/t16-,17+,18?,23?/m0/s1.

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

(3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 513.49 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 131974707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).