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

C23H23FN8O5 — CID 155051632

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

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 155051632) has the molecular formula C23H23FN8O5 and a molecular weight of 510.49 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-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,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
• PubChem CID: 155051632
• Molecular Formula: C23H23FN8O5
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.18
• IUPAC Name: (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-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](O1)[C@@H](C(=O)NCCC#Cc1ccc(F)c(/C=N/O)n1)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C23H23FN8O5/c1-23(2)36-16-17(21(33)26-8-4-3-5-12-6-7-13(24)14(31-12)9-30-34)35-22(18(16)37-23)32-11-29-15-19(25)27-10-28-20(15)32/h6-7,9-11,16-18,22,34H,4,8H2,1-2H3,(H,26,33)(H2,25,27,28)/b30-9+/t16-,17+,18-,22-/m1/s1
• InChIKey: XKAZGISEAFGVPN-FSSJQTNASA-N
• XLogP: 0.73
• TPSA: 171.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-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,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 155051632) is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-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,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-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,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-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](O1)[C@@H](C(=O)NCCC#Cc1ccc(F)c(/C=N/O)n1)O[C@H]2n1cnc2c(N)ncnc21.

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

The InChIKey is XKAZGISEAFGVPN-FSSJQTNASA-N. The full InChI is InChI=1S/C23H23FN8O5/c1-23(2)36-16-17(21(33)26-8-4-3-5-12-6-7-13(24)14(31-12)9-30-34)35-22(18(16)37-23)32-11-29-15-19(25)27-10-28-20(15)32/h6-7,9-11,16-18,22,34H,4,8H2,1-2H3,(H,26,33)(H2,25,27,28)/b30-9+/t16-,17+,18-,22-/m1/s1.

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

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-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 510.49 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-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 155051632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).