6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one

C20H34N6O3 — CID 53355055

IUPAC6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCN(CCO)C3)c2n1
InChIInChI=1S/C20H34N6O3/c1-2-3-13-29-19-23-17(21)16-18(24-19)26(20(28)22-16)10-5-4-7-15-8-6-9-25(14-15)11-12-27/h15,27H,2-14H2,1H3,(H,22,28)(H2,21,23,24)
InChIKeyDRYGXCPNBWAISB-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.76
Rot. Bonds11

About 6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one

6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one (PubChem CID 53355055) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
PubChem CID53355055
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCN(CCO)C3)c2n1
InChIInChI=1S/C20H34N6O3/c1-2-3-13-29-19-23-17(21)16-18(24-19)26(20(28)22-16)10-5-4-7-15-8-6-9-25(14-15)11-12-27/h15,27H,2-14H2,1H3,(H,22,28)(H2,21,23,24)
InChIKeyDRYGXCPNBWAISB-UHFFFAOYSA-N
XLogP1.76
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.76
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-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one (CID 53355055) is 6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCN(CCO)C3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one?
The InChIKey is DRYGXCPNBWAISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-2-3-13-29-19-23-17(21)16-18(24-19)26(20(28)22-16)10-5-4-7-15-8-6-9-25(14-15)11-12-27/h15,27H,2-14H2,1H3,(H,22,28)(H2,21,23,24).
What are the key properties of 6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one has a molecular weight of 406.53 g/mol, XLogP of 1.76, 11 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-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one is sourced from PubChem (CID 53355055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).