(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide

C14H22N4O6S — CID 51361708

IUPAC(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22N4O6S/c1-25-5-3-7(6-19)16-12(22)11-9(20)10(21)13(24-11)18-4-2-8(15)17-14(18)23/h2,4,7,9-11,13,19-21H,3,5-6H2,1H3,(H,16,22)(H2,15,17,23)/t7-,9-,10+,11-,13+/m0/s1
InChIKeyJXTNYRWLYIUUCG-YUGVXFKWSA-N
MW374.42 g/mol
LogP-2.33
Rot. Bonds7

About (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide (PubChem CID 51361708) has the molecular formula C14H22N4O6S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide
PubChem CID51361708
Molecular FormulaC14H22N4O6S
Molecular Weight374.42 g/mol
Exact Mass374.13
IUPAC Name(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22N4O6S/c1-25-5-3-7(6-19)16-12(22)11-9(20)10(21)13(24-11)18-4-2-8(15)17-14(18)23/h2,4,7,9-11,13,19-21H,3,5-6H2,1H3,(H,16,22)(H2,15,17,23)/t7-,9-,10+,11-,13+/m0/s1
InChIKeyJXTNYRWLYIUUCG-YUGVXFKWSA-N
XLogP-2.33
TPSA159.93 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 ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxolane-2-carboxamide
CID 51361706
1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]oxolan-2-yl]pyrimidin-2-one
CID 56588302
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol
CID 173213235
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142243
4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 688436

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide (CID 51361708) is (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide is CSCC[C@@H](CO)NC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide?
The InChIKey is JXTNYRWLYIUUCG-YUGVXFKWSA-N. The full InChI is InChI=1S/C14H22N4O6S/c1-25-5-3-7(6-19)16-12(22)11-9(20)10(21)13(24-11)18-4-2-8(15)17-14(18)23/h2,4,7,9-11,13,19-21H,3,5-6H2,1H3,(H,16,22)(H2,15,17,23)/t7-,9-,10+,11-,13+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide has a molecular weight of 374.42 g/mol, XLogP of -2.33, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 51361708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).