cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid

C16H25N5O4S — CID 131665677

IUPACcyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
SMILESCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C.NC1CCCCC1
InChIInChI=1S/C10H12N4O4S.C6H13N/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17;7-6-4-2-1-3-5-6/h3-4H2,1-2H3,(H,15,16)(H,12,17,18);6H,1-5,7H2
InChIKeyUVNAQGNPLNZDMX-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.90
Rot. Bonds4

About cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid

cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid (PubChem CID 131665677) has the molecular formula C16H25N5O4S and a molecular weight of 383.47 g/mol. Its IUPAC name is cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid.

Molecular Properties

Compound Namecyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
PubChem CID131665677
Molecular FormulaC16H25N5O4S
Molecular Weight383.47 g/mol
Exact Mass383.16
IUPAC Namecyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
SMILESCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C.NC1CCCCC1
InChIInChI=1S/C10H12N4O4S.C6H13N/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17;7-6-4-2-1-3-5-6/h3-4H2,1-2H3,(H,15,16)(H,12,17,18);6H,1-5,7H2
InChIKeyUVNAQGNPLNZDMX-UHFFFAOYSA-N
XLogP0.90
TPSA136.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid
CID 82018750
3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
CID 776792
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid?
The IUPAC name of cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid (CID 131665677) is cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid.
What is the SMILES notation for cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid?
The canonical SMILES for cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid is CCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid?
The InChIKey is UVNAQGNPLNZDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S.C6H13N/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17;7-6-4-2-1-3-5-6/h3-4H2,1-2H3,(H,15,16)(H,12,17,18);6H,1-5,7H2.
What are the key properties of cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid?
cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid has a molecular weight of 383.47 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid is sourced from PubChem (CID 131665677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).