(3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C17H21IN6O4 — CID 155369667

About (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 155369667) has the molecular formula C17H21IN6O4 and a molecular weight of 500.30 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
• PubChem CID: 155369667
• Molecular Formula: C17H21IN6O4
• Molecular Weight: 500.30 g/mol
• Exact Mass: 500.07
• IUPAC Name: (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(I)nc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C17H21IN6O4/c1-17(2)27-9-10(14(25)19-3)26-15(11(9)28-17)24-6-20-8-12(21-7-4-5-7)22-16(18)23-13(8)24/h6-7,9-11,15H,4-5H2,1-3H3,(H,19,25)(H,21,22,23)/t9-,10+,11-,15-/m1/s1
• InChIKey: IWKPWPNDSFWQTF-JNIYBQFBSA-N
• XLogP: 1.17
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.30
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The IUPAC name of (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 155369667) is (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-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-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The canonical SMILES for (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(I)nc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

The InChIKey is IWKPWPNDSFWQTF-JNIYBQFBSA-N. The full InChI is InChI=1S/C17H21IN6O4/c1-17(2)27-9-10(14(25)19-3)26-15(11(9)28-17)24-6-20-8-12(21-7-4-5-7)22-16(18)23-13(8)24/h6-7,9-11,15H,4-5H2,1-3H3,(H,19,25)(H,21,22,23)/t9-,10+,11-,15-/m1/s1.

What are the key properties of (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?

(3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 500.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 155369667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).