6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one

C19H28N8O2 — CID 156596144

IUPAC6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCN)cn3)c2n1
InChIInChI=1S/C19H28N8O2/c1-2-3-9-29-18-25-16(21)15-17(26-18)27(19(28)24-15)12-14-6-5-13(11-23-14)10-22-8-4-7-20/h5-6,11,22H,2-4,7-10,12,20H2,1H3,(H,24,28)(H2,21,25,26)
InChIKeyBBWBNVVRIQISQE-UHFFFAOYSA-N
MW400.49 g/mol
LogP0.76
Rot. Bonds11

About 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one

6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one (PubChem CID 156596144) has the molecular formula C19H28N8O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
PubChem CID156596144
Molecular FormulaC19H28N8O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCN)cn3)c2n1
InChIInChI=1S/C19H28N8O2/c1-2-3-9-29-18-25-16(21)15-17(26-18)27(19(28)24-15)12-14-6-5-13(11-23-14)10-22-8-4-7-20/h5-6,11,22H,2-4,7-10,12,20H2,1H3,(H,24,28)(H2,21,25,26)
InChIKeyBBWBNVVRIQISQE-UHFFFAOYSA-N
XLogP0.76
TPSA149.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 50.76
H-Bond Donors ≤ 54
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-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one (CID 156596144) is 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCN)cn3)c2n1.
What is the InChIKey of 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The InChIKey is BBWBNVVRIQISQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O2/c1-2-3-9-29-18-25-16(21)15-17(26-18)27(19(28)24-15)12-14-6-5-13(11-23-14)10-22-8-4-7-20/h5-6,11,22H,2-4,7-10,12,20H2,1H3,(H,24,28)(H2,21,25,26).
What are the key properties of 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one has a molecular weight of 400.49 g/mol, XLogP of 0.76, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 156596144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).