6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one

C19H27N5O4 — CID 143113079

IUPAC6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one
SMILESCCOCCOc1nc(N)c2[nH]c(=O)n(CC3C=C(CCOC)C=CC3)c2n1
InChIInChI=1S/C19H27N5O4/c1-3-27-9-10-28-18-22-16(20)15-17(23-18)24(19(25)21-15)12-14-6-4-5-13(11-14)7-8-26-2/h4-5,11,14H,3,6-10,12H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyRVFCOMKZHQTWKE-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.66
Rot. Bonds10

About 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one

6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one (PubChem CID 143113079) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one
PubChem CID143113079
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one
SMILESCCOCCOc1nc(N)c2[nH]c(=O)n(CC3C=C(CCOC)C=CC3)c2n1
InChIInChI=1S/C19H27N5O4/c1-3-27-9-10-28-18-22-16(20)15-17(23-18)24(19(25)21-15)12-14-6-4-5-13(11-14)7-8-26-2/h4-5,11,14H,3,6-10,12H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyRVFCOMKZHQTWKE-UHFFFAOYSA-N
XLogP1.66
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

6-amino-2-(2-methoxyethoxy)-9-[[3-methyl-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one
CID 162556600
6-amino-2-butoxy-9-[(2-methylideneoxan-4-yl)methyl]-7H-purin-8-one
CID 68301445
4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 70871575
4-amino-2-(2-methoxyethoxy)-8-[[3-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-5H-pteridine-6,7-dione
CID 70874922
[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]-1-cyclohexa-1,5-dien-1-ylethoxy]methylphosphonic acid
CID 89792488
6-amino-9-(6-cycloheptylidenehexyl)-2-pentan-2-yloxy-7H-purin-8-one
CID 91028979
6-amino-2-(2-methoxyethoxy)-9-[(2E)-2-methylpenta-2,4-dienyl]-7H-purin-8-one
CID 117885925
6-amino-9-[[4-[3-(1-ethyl-4-methyliminopiperidin-3-ylidene)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 123360753
6-amino-2-(2-methoxyethoxy)-9-(2-methylpenta-2,4-dienyl)-7H-purin-8-one
CID 123519642
6-amino-2-[1-(2-methoxyethyl)azepin-2-yl]-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-7H-purin-8-one
CID 135191295
6-amino-2-pentoxy-9-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-7H-purin-8-one
CID 137512156
6-amino-9-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-(2-methoxyethylamino)-7H-purin-8-one
CID 141953342

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one (CID 143113079) is 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one is CCOCCOc1nc(N)c2[nH]c(=O)n(CC3C=C(CCOC)C=CC3)c2n1.
What is the InChIKey of 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one?
The InChIKey is RVFCOMKZHQTWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-3-27-9-10-28-18-22-16(20)15-17(23-18)24(19(25)21-15)12-14-6-4-5-13(11-14)7-8-26-2/h4-5,11,14H,3,6-10,12H2,1-2H3,(H,21,25)(H2,20,22,23).
What are the key properties of 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one?
6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one has a molecular weight of 389.46 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one is sourced from PubChem (CID 143113079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).