[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium

C18H22N5O2S+ — CID 176517455

IUPAC[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3=CC=CC(=C=[S+]C)C3)c2n1
InChIInChI=1S/C18H21N5O2S/c1-3-4-8-25-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-6-5-7-13(9-12)11-26-2/h5-7H,3-4,8-10H2,1-2H3,(H2-,19,20,21,22,24)/p+1
InChIKeyHRCQAVUJCGXDGR-UHFFFAOYSA-O
MW372.47 g/mol
LogP1.81
Rot. Bonds6

About [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium

[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium (PubChem CID 176517455) has the molecular formula C18H22N5O2S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium.

Molecular Properties

Compound Name[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium
PubChem CID176517455
Molecular FormulaC18H22N5O2S+
Molecular Weight372.47 g/mol
Exact Mass372.15
IUPAC Name[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3=CC=CC(=C=[S+]C)C3)c2n1
InChIInChI=1S/C18H21N5O2S/c1-3-4-8-25-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-6-5-7-13(9-12)11-26-2/h5-7H,3-4,8-10H2,1-2H3,(H2-,19,20,21,22,24)/p+1
InChIKeyHRCQAVUJCGXDGR-UHFFFAOYSA-O
XLogP1.81
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-butoxy-9-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]-7H-purin-8-one
CID 164596670
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
CID 23158773
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443

Frequently Asked Questions

What is the IUPAC name of [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium?
The IUPAC name of [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium (CID 176517455) is [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium.
What is the SMILES notation for [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium?
The canonical SMILES for [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium is CCCCOc1nc(N)c2[nH]c(=O)n(CC3=CC=CC(=C=[S+]C)C3)c2n1.
What is the InChIKey of [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium?
The InChIKey is HRCQAVUJCGXDGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O2S/c1-3-4-8-25-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-6-5-7-13(9-12)11-26-2/h5-7H,3-4,8-10H2,1-2H3,(H2-,19,20,21,22,24)/p+1.
What are the key properties of [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium?
[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium has a molecular weight of 372.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]cyclohexa-2,4-dien-1-ylidene]methylidene-methylsulfanium is sourced from PubChem (CID 176517455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).