[3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C25H34N8O4 — CID 110158267

About [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

[3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 110158267) has the molecular formula C25H34N8O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

• Compound Name: [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
• PubChem CID: 110158267
• Molecular Formula: C25H34N8O4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.27
• IUPAC Name: [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
• SMILES: C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCCN)c3)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21
• InChI: InChI=1S/C25H34N8O4/c1-24(35)14-25(37-13-18(24)33-15-29-19-20(27)30-23(28)31-21(19)33)6-9-32(10-7-25)22(34)16-4-2-5-17(12-16)36-11-3-8-26/h2,4-5,12,15,18,35H,3,6-11,13-14,26H2,1H3,(H4,27,28,30,31)/t18-,24-/m0/s1
• InChIKey: KQXYYHHUBDJHJN-UUOWRZLLSA-N
• XLogP: 1.11
• TPSA: 180.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?

The IUPAC name of [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 110158267) is [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

What is the SMILES notation for [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?

The canonical SMILES for [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCCN)c3)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21.

What is the InChIKey of [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?

The InChIKey is KQXYYHHUBDJHJN-UUOWRZLLSA-N. The full InChI is InChI=1S/C25H34N8O4/c1-24(35)14-25(37-13-18(24)33-15-29-19-20(27)30-23(28)31-21(19)33)6-9-32(10-7-25)22(34)16-4-2-5-17(12-16)36-11-3-8-26/h2,4-5,12,15,18,35H,3,6-11,13-14,26H2,1H3,(H4,27,28,30,31)/t18-,24-/m0/s1.

What are the key properties of [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?

[3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 510.60 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 110158267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).