2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine

C18H31N5O4 — CID 91510004

IUPAC2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine
SMILESCCCCOc1nc(N)c2c(n1)N(CCOCC1CCOCC1)C(OC)N2
InChIInChI=1S/C18H31N5O4/c1-3-4-8-27-17-21-15(19)14-16(22-17)23(18(20-14)24-2)7-11-26-12-13-5-9-25-10-6-13/h13,18,20H,3-12H2,1-2H3,(H2,19,21,22)
InChIKeyJPFGHPILHSSUIH-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.84
Rot. Bonds10

About 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine

2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine (PubChem CID 91510004) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine.

Molecular Properties

Compound Name2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine
PubChem CID91510004
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Name2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine
SMILESCCCCOc1nc(N)c2c(n1)N(CCOCC1CCOCC1)C(OC)N2
InChIInChI=1S/C18H31N5O4/c1-3-4-8-27-17-21-15(19)14-16(22-17)23(18(20-14)24-2)7-11-26-12-13-5-9-25-10-6-13/h13,18,20H,3-12H2,1-2H3,(H2,19,21,22)
InChIKeyJPFGHPILHSSUIH-UHFFFAOYSA-N
XLogP1.84
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde
CID 174636411
4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497468
4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497572
6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
CID 68610854
4-amino-2-butoxy-8-[3-(oxan-3-yl)propyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 163443981
2-[3-[2-(6-amino-2-butoxy-7,8-dihydropurin-9-yl)ethyl]piperidin-1-yl]ethanol
CID 67367458
4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497485
4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306265
4-amino-2-butoxy-7-[6-(oxan-2-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290962
1-[2-(oxan-4-ylmethoxy)ethyl]pyrazol-3-amine
CID 63316340
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201
4-amino-2-(2-cyclopropylethoxy)-7-[2-(oxan-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497496

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine?
The IUPAC name of 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine (CID 91510004) is 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine.
What is the SMILES notation for 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine?
The canonical SMILES for 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine is CCCCOc1nc(N)c2c(n1)N(CCOCC1CCOCC1)C(OC)N2.
What is the InChIKey of 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine?
The InChIKey is JPFGHPILHSSUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-3-4-8-27-17-21-15(19)14-16(22-17)23(18(20-14)24-2)7-11-26-12-13-5-9-25-10-6-13/h13,18,20H,3-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine?
2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine has a molecular weight of 381.48 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine is sourced from PubChem (CID 91510004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).