2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate

C18H29N5O2S — CID 176574977

IUPAC2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate
SMILESCCCCC(CCCC)n1cnc2c(NC(=O)OCCSC)ncnc21
InChIInChI=1S/C18H29N5O2S/c1-4-6-8-14(9-7-5-2)23-13-21-15-16(19-12-20-17(15)23)22-18(24)25-10-11-26-3/h12-14H,4-11H2,1-3H3,(H,19,20,22,24)
InChIKeyZYSJHAWOIPCFCE-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.66
Rot. Bonds11

About 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate

2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate (PubChem CID 176574977) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate.

Molecular Properties

Compound Name2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate
PubChem CID176574977
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate
SMILESCCCCC(CCCC)n1cnc2c(NC(=O)OCCSC)ncnc21
InChIInChI=1S/C18H29N5O2S/c1-4-6-8-14(9-7-5-2)23-13-21-15-16(19-12-20-17(15)23)22-18(24)25-10-11-26-3/h12-14H,4-11H2,1-3H3,(H,19,20,22,24)
InChIKeyZYSJHAWOIPCFCE-UHFFFAOYSA-N
XLogP4.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-9-tetradecan-7-ylpurin-6-amine
CID 154963905
chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury
CID 140656280
N,N-dimethyl-9-undecan-4-ylpurin-6-amine
CID 137470783
9-(1-aminopentyl)purin-6-amine
CID 174938588
hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
CID 162724659
4-purin-9-yloctan-2-one
CID 86056354
(4R)-4-(6-bromopurin-9-yl)heptan-2-one
CID 102307708
[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
CID 11371805
9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate
CID 159310136
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
CID 7308373
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
9-(1-azidododecan-3-yl)-6-chloropurine
CID 156697636

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate?
The IUPAC name of 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate (CID 176574977) is 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate.
What is the SMILES notation for 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate?
The canonical SMILES for 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate is CCCCC(CCCC)n1cnc2c(NC(=O)OCCSC)ncnc21.
What is the InChIKey of 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate?
The InChIKey is ZYSJHAWOIPCFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-4-6-8-14(9-7-5-2)23-13-21-15-16(19-12-20-17(15)23)22-18(24)25-10-11-26-3/h12-14H,4-11H2,1-3H3,(H,19,20,22,24).
What are the key properties of 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate?
2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate has a molecular weight of 379.53 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate is sourced from PubChem (CID 176574977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).