6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane

C35H48N10O8 — CID 161112608

IUPAC6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane
SMILESC.C.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CO)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(CO)c3)c2n1
InChIInChI=1S/C17H21N5O4.C16H19N5O4.2CH4/c1-24-6-7-26-16-20-14(18)13-15(21-16)22(17(19-13)25-2)9-11-4-3-5-12(8-11)10-23;1-24-5-6-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-3-2-4-11(7-10)9-22;;/h3-5,8,23H,6-7,9-10H2,1-2H3,(H2,18,20,21);2-4,7,22H,5-6,8-9H2,1H3,(H,18,23)(H2,17,19,20);2*1H4
InChIKeyUJWWPUDYZOBKPG-UHFFFAOYSA-N
MW736.83 g/mol
LogP2.52
Rot. Bonds15

About 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane

6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane (PubChem CID 161112608) has the molecular formula C35H48N10O8 and a molecular weight of 736.83 g/mol. Its IUPAC name is 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane.

Molecular Properties

Compound Name6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane
PubChem CID161112608
Molecular FormulaC35H48N10O8
Molecular Weight736.83 g/mol
Exact Mass736.37
IUPAC Name6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane
SMILESC.C.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CO)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(CO)c3)c2n1
InChIInChI=1S/C17H21N5O4.C16H19N5O4.2CH4/c1-24-6-7-26-16-20-14(18)13-15(21-16)22(17(19-13)25-2)9-11-4-3-5-12(8-11)10-23;1-24-5-6-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-3-2-4-11(7-10)9-22;;/h3-5,8,23H,6-7,9-10H2,1-2H3,(H2,18,20,21);2-4,7,22H,5-6,8-9H2,1H3,(H,18,23)(H2,17,19,20);2*1H4
InChIKeyUJWWPUDYZOBKPG-UHFFFAOYSA-N
XLogP2.52
TPSA245.82 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.83
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane with MolForge

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Related Compounds

1-(4-(2-(3-(hydroxymethyl)phenyl)-6-morpholino-9H-purin-9-yl)piperidin-1-yl)ethanone
CID 25070552
[3-[(6-Amino-2-butoxypurin-9-yl)methyl]phenyl]methanol
CID 160780174
[5-[(6-Amino-2-butoxypurin-9-yl)methyl]-2-fluorophenyl]methanol
CID 23158662
2-Butoxy-9-(3-hydroxymethylbenzyl)adenine
CID 23079468
1-[4-(6-Amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea
CID 23158545
2-Butoxy-9-[2-(3-hydroxymethylphenyl)ethyl]adenine
CID 23158698
Tert-butyl 4-{2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-yl-9h-purin-9-yl}piperidine-1-carboxylate
CID 25072141
tert-butyl 4-[6-(3,6-dihydro-2H-pyran-4-yl)-2-[3-(hydroxymethyl)phenyl]purin-9-yl]piperidine-1-carboxylate
CID 44155574
[3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine
CID 54396658
9-[4-(Hydroxymethyl)benzyl]-2-(2-methoxyethoxy)-8-methoxyadenine
CID 57663116
(3-((6-amino-8-bromo-2-(2-methoxyethoxy)-9H-purin-9-yl)methyl)phenyl)methanol
CID 57816760
(3-((6-amino-8-methoxy-2-(2-methoxyethoxy)-9H-purin-9-yl)methyl)phenyl)methanol
CID 57816765

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane?
The IUPAC name of 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane (CID 161112608) is 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane.
What is the SMILES notation for 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane?
The canonical SMILES for 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane is C.C.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CO)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(CO)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane?
The InChIKey is UJWWPUDYZOBKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4.C16H19N5O4.2CH4/c1-24-6-7-26-16-20-14(18)13-15(21-16)22(17(19-13)25-2)9-11-4-3-5-12(8-11)10-23;1-24-5-6-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-3-2-4-11(7-10)9-22;;/h3-5,8,23H,6-7,9-10H2,1-2H3,(H2,18,20,21);2-4,7,22H,5-6,8-9H2,1H3,(H,18,23)(H2,17,19,20);2*1H4.
What are the key properties of 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane?
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane has a molecular weight of 736.83 g/mol, XLogP of 2.52, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methanol;methane is sourced from PubChem (CID 161112608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).