2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

C16H23N3O7S — CID 142660893

IUPAC2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESC=Cc1cn([C@]2(C(=O)OCC(C)SC)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C16H23N3O7S/c1-4-9-5-19(15(24)18-13(9)17)16(14(23)25-7-8(2)27-3)12(22)11(21)10(6-20)26-16/h4-5,8,10-12,20-22H,1,6-7H2,2-3H3,(H2,17,18,24)/t8?,10-,11-,12-,16+/m1/s1
InChIKeyITIVJNBPIBNCNL-VBJNMCMFSA-N
MW401.44 g/mol
LogP-1.47
Rot. Bonds7

About 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 142660893) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID142660893
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Name2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESC=Cc1cn([C@]2(C(=O)OCC(C)SC)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C16H23N3O7S/c1-4-9-5-19(15(24)18-13(9)17)16(14(23)25-7-8(2)27-3)12(22)11(21)10(6-20)26-16/h4-5,8,10-12,20-22H,1,6-7H2,2-3H3,(H2,17,18,24)/t8?,10-,11-,12-,16+/m1/s1
InChIKeyITIVJNBPIBNCNL-VBJNMCMFSA-N
XLogP-1.47
TPSA157.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (CID 142660893) is 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is C=Cc1cn([C@]2(C(=O)OCC(C)SC)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N.
What is the InChIKey of 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is ITIVJNBPIBNCNL-VBJNMCMFSA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-4-9-5-19(15(24)18-13(9)17)16(14(23)25-7-8(2)27-3)12(22)11(21)10(6-20)26-16/h4-5,8,10-12,20-22H,1,6-7H2,2-3H3,(H2,17,18,24)/t8?,10-,11-,12-,16+/m1/s1.
What are the key properties of 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 401.44 g/mol, XLogP of -1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 142660893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).