(3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C23H21FN8O4 — CID 138580244

About (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 138580244) has the molecular formula C23H21FN8O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

• Compound Name: (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
• PubChem CID: 138580244
• Molecular Formula: C23H21FN8O4
• Molecular Weight: 492.47 g/mol
• Exact Mass: 492.17
• IUPAC Name: (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
• SMILES: CC1(C)O[C@@H]2[C@@H](C(=O)NCCC#Cc3ccc(F)c(C#N)n3)OC(n3cnc4c(N)ncnc43)[C@@H]2O1
• InChI: InChI=1S/C23H21FN8O4/c1-23(2)35-16-17(21(33)27-8-4-3-5-12-6-7-13(24)14(9-25)31-12)34-22(18(16)36-23)32-11-30-15-19(26)28-10-29-20(15)32/h6-7,10-11,16-18,22H,4,8H2,1-2H3,(H,27,33)(H2,26,28,29)/t16-,17+,18-,22?/m1/s1
• InChIKey: JPYXCYJXMCBHES-XVSHDKDLSA-N
• XLogP: 0.79
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The IUPAC name of (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 138580244) is (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

What is the SMILES notation for (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The canonical SMILES for (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CC1(C)O[C@@H]2[C@@H](C(=O)NCCC#Cc3ccc(F)c(C#N)n3)OC(n3cnc4c(N)ncnc43)[C@@H]2O1.

What is the InChIKey of (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The InChIKey is JPYXCYJXMCBHES-XVSHDKDLSA-N. The full InChI is InChI=1S/C23H21FN8O4/c1-23(2)35-16-17(21(33)27-8-4-3-5-12-6-7-13(24)14(9-25)31-12)34-22(18(16)36-23)32-11-30-15-19(26)28-10-29-20(15)32/h6-7,10-11,16-18,22H,4,8H2,1-2H3,(H,27,33)(H2,26,28,29)/t16-,17+,18-,22?/m1/s1.

What are the key properties of (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

(3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 492.47 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 138580244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).