O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine

C18H29N7O4 — CID 25231649

About O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine

O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine (PubChem CID 25231649) has the molecular formula C18H29N7O4 and a molecular weight of 407.48 g/mol. Its IUPAC name is O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine.

Molecular Properties

• Compound Name: O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine
• PubChem CID: 25231649
• Molecular Formula: C18H29N7O4
• Molecular Weight: 407.48 g/mol
• Exact Mass: 407.23
• IUPAC Name: O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine
• SMILES: CN(CCCCON)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C18H29N7O4/c1-18(2)28-13-11(8-24(3)6-4-5-7-26-20)27-17(14(13)29-18)25-10-23-12-15(19)21-9-22-16(12)25/h9-11,13-14,17H,4-8,20H2,1-3H3,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
• InChIKey: NEBPBGYQUFMDNN-LSCFUAHRSA-N
• XLogP: 0.43
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.48
LogP ≤ 5	0.43
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine (CID 25231649) is O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine.

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

The canonical SMILES for O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine is CN(CCCCON)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

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

The InChIKey is NEBPBGYQUFMDNN-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H29N7O4/c1-18(2)28-13-11(8-24(3)6-4-5-7-26-20)27-17(14(13)29-18)25-10-23-12-15(19)21-9-22-16(12)25/h9-11,13-14,17H,4-8,20H2,1-3H3,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1.

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

O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine has a molecular weight of 407.48 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine is sourced from PubChem (CID 25231649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).