[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate

C14H13N5O4 — CID 41088748

IUPAC[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C14H13N5O4/c1-7-3-4-9(22-7)14(21)23-8(2)13(20)19-12-10-11(16-5-15-10)17-6-18-12/h3-6,8H,1-2H3,(H2,15,16,17,18,19,20)/t8-/m0/s1
InChIKeyDNWMNPQQHRWAGK-QMMMGPOBSA-N
MW315.29 g/mol
LogP1.44
Rot. Bonds4

About [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate

[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate (PubChem CID 41088748) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
PubChem CID41088748
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C14H13N5O4/c1-7-3-4-9(22-7)14(21)23-8(2)13(20)19-12-10-11(16-5-15-10)17-6-18-12/h3-6,8H,1-2H3,(H2,15,16,17,18,19,20)/t8-/m0/s1
InChIKeyDNWMNPQQHRWAGK-QMMMGPOBSA-N
XLogP1.44
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 42894485
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
CID 51645419
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 24584976
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55490829
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 30090805
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 22108607
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24674452

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate (CID 41088748) is [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ncnc3nc[nH]c23)o1.
What is the InChIKey of [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate?
The InChIKey is DNWMNPQQHRWAGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-7-3-4-9(22-7)14(21)23-8(2)13(20)19-12-10-11(16-5-15-10)17-6-18-12/h3-6,8H,1-2H3,(H2,15,16,17,18,19,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate?
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate is sourced from PubChem (CID 41088748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).