6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one

C17H28N6O3 — CID 68575201

IUPAC6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCNC[C@H]3CCOC3)c2n1
InChIInChI=1S/C17H28N6O3/c1-2-3-8-26-16-21-14(18)13-15(22-16)23(17(24)20-13)7-4-6-19-10-12-5-9-25-11-12/h12,19H,2-11H2,1H3,(H,20,24)(H2,18,21,22)/t12-/m1/s1
InChIKeyZSGONPAEKFNNRV-GFCCVEGCSA-N
MW364.45 g/mol
LogP0.90
Rot. Bonds10

About 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one

6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one (PubChem CID 68575201) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
PubChem CID68575201
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCNC[C@H]3CCOC3)c2n1
InChIInChI=1S/C17H28N6O3/c1-2-3-8-26-16-21-14(18)13-15(22-16)23(17(24)20-13)7-4-6-19-10-12-5-9-25-11-12/h12,19H,2-11H2,1H3,(H,20,24)(H2,18,21,22)/t12-/m1/s1
InChIKeyZSGONPAEKFNNRV-GFCCVEGCSA-N
XLogP0.90
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one (CID 68575201) is 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCNC[C@H]3CCOC3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one?
The InChIKey is ZSGONPAEKFNNRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-2-3-8-26-16-21-14(18)13-15(22-16)23(17(24)20-13)7-4-6-19-10-12-5-9-25-11-12/h12,19H,2-11H2,1H3,(H,20,24)(H2,18,21,22)/t12-/m1/s1.
What are the key properties of 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one has a molecular weight of 364.45 g/mol, XLogP of 0.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one is sourced from PubChem (CID 68575201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).