[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate

C14H22N4O6S — CID 165408898

IUPAC[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
SMILESNCCC[C@H](N)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C14H22N4O6S/c15-4-1-2-7(16)13(22)24-6-8-10(20)11(21)12(25-8)18-5-3-9(19)17-14(18)23/h3,5,7-8,10-12,20-21H,1-2,4,6,15-16H2,(H,17,19,23)/t7-,8+,10?,11?,12+/m0/s1
InChIKeyGTKYGUBZKIZRDW-RTYYBZOQSA-N
MW374.42 g/mol
LogP-2.52
Rot. Bonds7

About [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate (PubChem CID 165408898) has the molecular formula C14H22N4O6S and a molecular weight of 374.42 g/mol. Its IUPAC name is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
PubChem CID165408898
Molecular FormulaC14H22N4O6S
Molecular Weight374.42 g/mol
Exact Mass374.13
IUPAC Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
SMILESNCCC[C@H](N)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C14H22N4O6S/c15-4-1-2-7(16)13(22)24-6-8-10(20)11(21)12(25-8)18-5-3-9(19)17-14(18)23/h3,5,7-8,10-12,20-21H,1-2,4,6,15-16H2,(H,17,19,23)/t7-,8+,10?,11?,12+/m0/s1
InChIKeyGTKYGUBZKIZRDW-RTYYBZOQSA-N
XLogP-2.52
TPSA173.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 165408931
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408906
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 155736147
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408907
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate
CID 165408875
1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione
CID 133065216
propan-2-yl (2S)-2-[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165408988
1-[(2R,3S,4S,5R)-5-[(1S)-4-amino-1-hydroxybutyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174105325
1-[(3R,4S,5R)-5-(deuteriomethyl)-3,4-dihydroxythiolan-2-yl]pyrimidine-2,4-dione
CID 59628347
[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 165408916
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 87862386
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
CID 165409033

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate?
The IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate (CID 165408898) is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate.
What is the SMILES notation for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate?
The canonical SMILES for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate is NCCC[C@H](N)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O.
What is the InChIKey of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate?
The InChIKey is GTKYGUBZKIZRDW-RTYYBZOQSA-N. The full InChI is InChI=1S/C14H22N4O6S/c15-4-1-2-7(16)13(22)24-6-8-10(20)11(21)12(25-8)18-5-3-9(19)17-14(18)23/h3,5,7-8,10-12,20-21H,1-2,4,6,15-16H2,(H,17,19,23)/t7-,8+,10?,11?,12+/m0/s1.
What are the key properties of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate?
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate has a molecular weight of 374.42 g/mol, XLogP of -2.52, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 165408898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).