2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol

C18H29N7O4 — CID 25181588

About 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol

2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol (PubChem CID 25181588) has the molecular formula C18H29N7O4 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol.

Molecular Properties

• Compound Name: 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol
• PubChem CID: 25181588
• Molecular Formula: C18H29N7O4
• Molecular Weight: 407.48 g/mol
• Exact Mass: 407.23
• IUPAC Name: 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol
• SMILES: CN(CCCN)C(O)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C18H29N7O4/c1-18(2)28-13-10(7-11(26)24(3)6-4-5-19)27-17(14(13)29-18)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26H,4-7,19H2,1-3H3,(H2,20,21,22)/t10-,11?,13-,14-,17?/m1/s1
• InChIKey: GWFIVBPFBSYMMJ-SSNFAGSUSA-N
• XLogP: -0.18
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.48
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol?

The IUPAC name of 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol (CID 25181588) is 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol.

What is the SMILES notation for 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol?

The canonical SMILES for 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol is CN(CCCN)C(O)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol?

The InChIKey is GWFIVBPFBSYMMJ-SSNFAGSUSA-N. The full InChI is InChI=1S/C18H29N7O4/c1-18(2)28-13-10(7-11(26)24(3)6-4-5-19)27-17(14(13)29-18)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26H,4-7,19H2,1-3H3,(H2,20,21,22)/t10-,11?,13-,14-,17?/m1/s1.

What are the key properties of 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol?

2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol has a molecular weight of 407.48 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-[3-aminopropyl(methyl)amino]ethanol is sourced from PubChem (CID 25181588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).