6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride

C17H29ClN6O3 — CID 67607509

IUPAC6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1.Cl
InChIInChI=1S/C17H28N6O3.ClH/c1-2-3-10-26-16-20-14(18)13-15(21-16)23(17(25)19-13)11-12-4-6-22(7-5-12)8-9-24;/h12,24H,2-11H2,1H3,(H,19,25)(H2,18,20,21);1H
InChIKeyYAVIORZCFAPDCR-UHFFFAOYSA-N
MW400.91 g/mol
LogP1.01
Rot. Bonds8

About 6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride

6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride (PubChem CID 67607509) has the molecular formula C17H29ClN6O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride
PubChem CID67607509
Molecular FormulaC17H29ClN6O3
Molecular Weight400.91 g/mol
Exact Mass400.20
IUPAC Name6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1.Cl
InChIInChI=1S/C17H28N6O3.ClH/c1-2-3-10-26-16-20-14(18)13-15(21-16)23(17(25)19-13)11-12-4-6-22(7-5-12)8-9-24;/h12,24H,2-11H2,1H3,(H,19,25)(H2,18,20,21);1H
InChIKeyYAVIORZCFAPDCR-UHFFFAOYSA-N
XLogP1.01
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 51.01
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-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride?
The IUPAC name of 6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride (CID 67607509) is 6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride is CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1.Cl.
What is the InChIKey of 6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride?
The InChIKey is YAVIORZCFAPDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3.ClH/c1-2-3-10-26-16-20-14(18)13-15(21-16)23(17(25)19-13)11-12-4-6-22(7-5-12)8-9-24;/h12,24H,2-11H2,1H3,(H,19,25)(H2,18,20,21);1H.
What are the key properties of 6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride?
6-amino-2-butoxy-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 1.01, 8 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-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-7H-purin-8-one;hydrochloride is sourced from PubChem (CID 67607509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).