(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid

C16H24N4O11 — CID 146018062

IUPAC(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
SMILESNC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24N4O11/c17-3-4-7(22)10(25)15(29-4)31-11(6(18)14(26)27)12-8(23)9(24)13(30-12)20-2-1-5(21)19-16(20)28/h1-2,4,6-13,15,22-25H,3,17-18H2,(H,26,27)(H,19,21,28)/t4-,6+,7-,8+,9-,10-,11+,12+,13-,15+/m1/s1
InChIKeyUPYNZYBLWBSMOU-GHFUFTCGSA-N
MW448.39 g/mol
LogP-5.64
Rot. Bonds7

About (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid

(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (PubChem CID 146018062) has the molecular formula C16H24N4O11 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
PubChem CID146018062
Molecular FormulaC16H24N4O11
Molecular Weight448.39 g/mol
Exact Mass448.14
IUPAC Name(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
SMILESNC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24N4O11/c17-3-4-7(22)10(25)15(29-4)31-11(6(18)14(26)27)12-8(23)9(24)13(30-12)20-2-1-5(21)19-16(20)28/h1-2,4,6-13,15,22-25H,3,17-18H2,(H,26,27)(H,19,21,28)/t4-,6+,7-,8+,9-,10-,11+,12+,13-,15+/m1/s1
InChIKeyUPYNZYBLWBSMOU-GHFUFTCGSA-N
XLogP-5.64
TPSA252.81 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500448.39
LogP ≤ 5-5.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid with MolForge

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Related Compounds

(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-dodecylpropanamide
CID 46223596
1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 171356001
1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 155521890
1-[(2R,3R,4S,5S)-5-[(S)-fluoro-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54314744
1-[(2R,3R,4S,5S)-5-[fluoro-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 20669382
(3S)-4-[[(1R,2S)-1-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-(hexylamino)-3-oxopropan-2-yl]-methylamino]-3-hydroxy-2-(methylamino)butanoic acid
CID 510163
[(5S)-5-[[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-dioxopiperazin-2-yl]methyl hexadecanoate
CID 102573881
(2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 46887156
1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 72701157
1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 71011678
1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 155538751
N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide
CID 86302493

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (CID 146018062) is (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid is NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](N)C(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?
The InChIKey is UPYNZYBLWBSMOU-GHFUFTCGSA-N. The full InChI is InChI=1S/C16H24N4O11/c17-3-4-7(22)10(25)15(29-4)31-11(6(18)14(26)27)12-8(23)9(24)13(30-12)20-2-1-5(21)19-16(20)28/h1-2,4,6-13,15,22-25H,3,17-18H2,(H,26,27)(H,19,21,28)/t4-,6+,7-,8+,9-,10-,11+,12+,13-,15+/m1/s1.
What are the key properties of (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?
(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid has a molecular weight of 448.39 g/mol, XLogP of -5.64, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid is sourced from PubChem (CID 146018062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).