(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

C13H22N3O9PS — CID 174003588

IUPAC(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=S)NC2O)C(C)(O)[C@H]1O)C(=O)O
InChIInChI=1S/C13H22N3O9PS/c1-6(10(18)19)15-26(22,23)24-5-7-9(17)13(2,21)11(25-7)16-4-3-8(27)14-12(16)20/h3-4,6-7,9,11-12,17,20-21H,5H2,1-2H3,(H,14,27)(H,18,19)(H2,15,22,23)/t6-,7+,9-,11+,12?,13?/m0/s1
InChIKeyQWVXLWZPFNVARV-WDIHYVSZSA-N
MW427.37 g/mol
LogP-1.97
Rot. Bonds7

About (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (PubChem CID 174003588) has the molecular formula C13H22N3O9PS and a molecular weight of 427.37 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
PubChem CID174003588
Molecular FormulaC13H22N3O9PS
Molecular Weight427.37 g/mol
Exact Mass427.08
IUPAC Name(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=S)NC2O)C(C)(O)[C@H]1O)C(=O)O
InChIInChI=1S/C13H22N3O9PS/c1-6(10(18)19)15-26(22,23)24-5-7-9(17)13(2,21)11(25-7)16-4-3-8(27)14-12(16)20/h3-4,6-7,9,11-12,17,20-21H,5H2,1-2H3,(H,14,27)(H,18,19)(H2,15,22,23)/t6-,7+,9-,11+,12?,13?/m0/s1
InChIKeyQWVXLWZPFNVARV-WDIHYVSZSA-N
XLogP-1.97
TPSA181.05 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 5-1.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 144807281
(2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 46245217
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 174159462
3-[4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
CID 123966199
(2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 121313150
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate
CID 130254167
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate
CID 90381151
2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid
CID 66978734
[(2R,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-N-[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]phosphonamidic acid
CID 130281351
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 159697093
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 147989983
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 123246982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (CID 174003588) is (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is C[C@H](NP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=S)NC2O)C(C)(O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The InChIKey is QWVXLWZPFNVARV-WDIHYVSZSA-N. The full InChI is InChI=1S/C13H22N3O9PS/c1-6(10(18)19)15-26(22,23)24-5-7-9(17)13(2,21)11(25-7)16-4-3-8(27)14-12(16)20/h3-4,6-7,9,11-12,17,20-21H,5H2,1-2H3,(H,14,27)(H,18,19)(H2,15,22,23)/t6-,7+,9-,11+,12?,13?/m0/s1.
What are the key properties of (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid has a molecular weight of 427.37 g/mol, XLogP of -1.97, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylidene-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 174003588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).