6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one

C19H27N7O3 — CID 156596149

IUPAC6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCOC)nc3)c2n1
InChIInChI=1S/C19H27N7O3/c1-3-4-8-29-18-24-16(20)15-17(25-18)26(19(27)23-15)12-13-5-6-14(22-10-13)11-21-7-9-28-2/h5-6,10,21H,3-4,7-9,11-12H2,1-2H3,(H,23,27)(H2,20,24,25)
InChIKeyMLYQELWQBCPECW-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.06
Rot. Bonds11

About 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 156596149) has the molecular formula C19H27N7O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID156596149
Molecular FormulaC19H27N7O3
Molecular Weight401.47 g/mol
Exact Mass401.22
IUPAC Name6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCOC)nc3)c2n1
InChIInChI=1S/C19H27N7O3/c1-3-4-8-29-18-24-16(20)15-17(25-18)26(19(27)23-15)12-13-5-6-14(22-10-13)11-21-7-9-28-2/h5-6,10,21H,3-4,7-9,11-12H2,1-2H3,(H,23,27)(H2,20,24,25)
InChIKeyMLYQELWQBCPECW-UHFFFAOYSA-N
XLogP1.06
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one (CID 156596149) is 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCOC)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is MLYQELWQBCPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O3/c1-3-4-8-29-18-24-16(20)15-17(25-18)26(19(27)23-15)12-13-5-6-14(22-10-13)11-21-7-9-28-2/h5-6,10,21H,3-4,7-9,11-12H2,1-2H3,(H,23,27)(H2,20,24,25).
What are the key properties of 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 401.47 g/mol, XLogP of 1.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 156596149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).