[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol

C34H42N10O4 — CID 160780174

IUPAC[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(CO)c3)c2n1.CCCCOc1nc(N)c2ncn(Cc3cccc(CO)c3)c2n1
InChIInChI=1S/2C17H21N5O2/c2*1-2-3-7-24-17-20-15(18)14-16(21-17)22(11-19-14)9-12-5-4-6-13(8-12)10-23/h2*4-6,8,11,23H,2-3,7,9-10H2,1H3,(H2,18,20,21)
InChIKeySALXNUFQEUYRPE-UHFFFAOYSA-N
MW654.78 g/mol
LogP4.26
Rot. Bonds14

About [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol

[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol (PubChem CID 160780174) has the molecular formula C34H42N10O4 and a molecular weight of 654.78 g/mol. Its IUPAC name is [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol
PubChem CID160780174
Molecular FormulaC34H42N10O4
Molecular Weight654.78 g/mol
Exact Mass654.34
IUPAC Name[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(CO)c3)c2n1.CCCCOc1nc(N)c2ncn(Cc3cccc(CO)c3)c2n1
InChIInChI=1S/2C17H21N5O2/c2*1-2-3-7-24-17-20-15(18)14-16(21-17)22(11-19-14)9-12-5-4-6-13(8-12)10-23/h2*4-6,8,11,23H,2-3,7,9-10H2,1H3,(H2,18,20,21)
InChIKeySALXNUFQEUYRPE-UHFFFAOYSA-N
XLogP4.26
TPSA198.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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 [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol?
The IUPAC name of [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol (CID 160780174) is [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol.
What is the SMILES notation for [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol?
The canonical SMILES for [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol is CCCCOc1nc(N)c2ncn(Cc3cccc(CO)c3)c2n1.CCCCOc1nc(N)c2ncn(Cc3cccc(CO)c3)c2n1.
What is the InChIKey of [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol?
The InChIKey is SALXNUFQEUYRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21N5O2/c2*1-2-3-7-24-17-20-15(18)14-16(21-17)22(11-19-14)9-12-5-4-6-13(8-12)10-23/h2*4-6,8,11,23H,2-3,7,9-10H2,1H3,(H2,18,20,21).
What are the key properties of [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol?
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol has a molecular weight of 654.78 g/mol, XLogP of 4.26, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methanol is sourced from PubChem (CID 160780174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).