phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate

C19H15N5O3S — CID 135460148

IUPACphenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate
SMILESO=C(Nc1cccc(CSc2nc3nc[nH]c(=O)c3[nH]2)c1)Oc1ccccc1
InChIInChI=1S/C19H15N5O3S/c25-17-15-16(20-11-21-17)24-18(23-15)28-10-12-5-4-6-13(9-12)22-19(26)27-14-7-2-1-3-8-14/h1-9,11H,10H2,(H,22,26)(H2,20,21,23,24,25)
InChIKeyAPKQRZSAHUYZBU-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.55
Rot. Bonds5

About phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate

phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate (PubChem CID 135460148) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate
PubChem CID135460148
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Namephenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate
SMILESO=C(Nc1cccc(CSc2nc3nc[nH]c(=O)c3[nH]2)c1)Oc1ccccc1
InChIInChI=1S/C19H15N5O3S/c25-17-15-16(20-11-21-17)24-18(23-15)28-10-12-5-4-6-13(9-12)22-19(26)27-14-7-2-1-3-8-14/h1-9,11H,10H2,(H,22,26)(H2,20,21,23,24,25)
InChIKeyAPKQRZSAHUYZBU-UHFFFAOYSA-N
XLogP3.55
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride
CID 135538198
phenyl N-[3-(methylaminomethyl)phenyl]carbamate
CID 43602480
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
phenyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 71360487
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
phenyl N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamate
CID 10236287
phenyl N-(1,3-dioxoisoindol-5-yl)carbamate
CID 60669008
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate?
The IUPAC name of phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate (CID 135460148) is phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate?
The canonical SMILES for phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate is O=C(Nc1cccc(CSc2nc3nc[nH]c(=O)c3[nH]2)c1)Oc1ccccc1.
What is the InChIKey of phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate?
The InChIKey is APKQRZSAHUYZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c25-17-15-16(20-11-21-17)24-18(23-15)28-10-12-5-4-6-13(9-12)22-19(26)27-14-7-2-1-3-8-14/h1-9,11H,10H2,(H,22,26)(H2,20,21,23,24,25).
What are the key properties of phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate?
phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate has a molecular weight of 393.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate is sourced from PubChem (CID 135460148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).