(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate

C13H13N4O5S- — CID 135831409

IUPAC(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
SMILESCC[C@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C13H14N4O5S/c1-2-7(12(20)21)23-13-16-9(14)8(11(19)17-13)15-10(18)6-4-3-5-22-6/h3-5,7H,2H2,1H3,(H,15,18)(H,20,21)(H3,14,16,17,19)/p-1/t7-/m0/s1
InChIKeyOXZZAFVXXKCGJQ-ZETCQYMHSA-M
MW337.34 g/mol
LogP-0.18
Rot. Bonds6

About (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate

(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate (PubChem CID 135831409) has the molecular formula C13H13N4O5S- and a molecular weight of 337.34 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
PubChem CID135831409
Molecular FormulaC13H13N4O5S-
Molecular Weight337.34 g/mol
Exact Mass337.06
IUPAC Name(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
SMILESCC[C@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C13H14N4O5S/c1-2-7(12(20)21)23-13-16-9(14)8(11(19)17-13)15-10(18)6-4-3-5-22-6/h3-5,7H,2H2,1H3,(H,15,18)(H,20,21)(H3,14,16,17,19)/p-1/t7-/m0/s1
InChIKeyOXZZAFVXXKCGJQ-ZETCQYMHSA-M
XLogP-0.18
TPSA154.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate with MolForge

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Related Compounds

N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135478610
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)furan-2-carboxamide
CID 135516367
N-(4-amino-2-butylsulfanyl-6-oxo-1H-pyrimidin-5-yl)furan-2-carboxamide
CID 135449149
N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135733501
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135701152
(2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
CID 135700963
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135446521
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135529335
N-[4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135480854
N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701112
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 57350320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The IUPAC name of (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate (CID 135831409) is (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate.
What is the SMILES notation for (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The canonical SMILES for (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate is CC[C@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The InChIKey is OXZZAFVXXKCGJQ-ZETCQYMHSA-M. The full InChI is InChI=1S/C13H14N4O5S/c1-2-7(12(20)21)23-13-16-9(14)8(11(19)17-13)15-10(18)6-4-3-5-22-6/h3-5,7H,2H2,1H3,(H,15,18)(H,20,21)(H3,14,16,17,19)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate has a molecular weight of 337.34 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 135831409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).