7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane

C34H51N7O8 — CID 160528684

IUPAC7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
SMILESC.C.CCOC1=Nc2c(c(=O)n(CCCO)c(=O)n2CC)C1.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccccc1
InChIInChI=1S/C19H24N4O4.C13H19N3O4.2CH4/c1-3-21-16-15(17(25)22(19(21)26)11-8-12-24)23(18(20-16)27-4-2)13-14-9-6-5-7-10-14;1-3-15-11-9(8-10(14-11)20-4-2)12(18)16(13(15)19)6-5-7-17;;/h5-7,9-10,24H,3-4,8,11-13H2,1-2H3;17H,3-8H2,1-2H3;2*1H4
InChIKeyQVFZTYLUYJVMQP-UHFFFAOYSA-N
MW685.82 g/mol
LogP2.52
Rot. Bonds13

About 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane

7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane (PubChem CID 160528684) has the molecular formula C34H51N7O8 and a molecular weight of 685.82 g/mol. Its IUPAC name is 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane.

Molecular Properties

Compound Name7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
PubChem CID160528684
Molecular FormulaC34H51N7O8
Molecular Weight685.82 g/mol
Exact Mass685.38
IUPAC Name7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
SMILESC.C.CCOC1=Nc2c(c(=O)n(CCCO)c(=O)n2CC)C1.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccccc1
InChIInChI=1S/C19H24N4O4.C13H19N3O4.2CH4/c1-3-21-16-15(17(25)22(19(21)26)11-8-12-24)23(18(20-16)27-4-2)13-14-9-6-5-7-10-14;1-3-15-11-9(8-10(14-11)20-4-2)12(18)16(13(15)19)6-5-7-17;;/h5-7,9-10,24H,3-4,8,11-13H2,1-2H3;17H,3-8H2,1-2H3;2*1H4
InChIKeyQVFZTYLUYJVMQP-UHFFFAOYSA-N
XLogP2.52
TPSA177.10 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-pentylpurine-2,6-dione
CID 123505460
7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione
CID 147738055
CID 123831791
CID 123831791
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione
CID 144707260
8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403364
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione
CID 130445803
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
CID 90402935
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90403417

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?
The IUPAC name of 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane (CID 160528684) is 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane.
What is the SMILES notation for 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?
The canonical SMILES for 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane is C.C.CCOC1=Nc2c(c(=O)n(CCCO)c(=O)n2CC)C1.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2CC)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?
The InChIKey is QVFZTYLUYJVMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4.C13H19N3O4.2CH4/c1-3-21-16-15(17(25)22(19(21)26)11-8-12-24)23(18(20-16)27-4-2)13-14-9-6-5-7-10-14;1-3-15-11-9(8-10(14-11)20-4-2)12(18)16(13(15)19)6-5-7-17;;/h5-7,9-10,24H,3-4,8,11-13H2,1-2H3;17H,3-8H2,1-2H3;2*1H4.
What are the key properties of 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane?
7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane has a molecular weight of 685.82 g/mol, XLogP of 2.52, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane is sourced from PubChem (CID 160528684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).