5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid

C11H17N3O9 — CID 129309678

IUPAC5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid
SMILESCC(=O)NC1C(N=O)CC(O)(C(=O)O)OC1C(O)C(O)CN=O
InChIInChI=1S/C11H17N3O9/c1-4(15)13-7-5(14-22)2-11(20,10(18)19)23-9(7)8(17)6(16)3-12-21/h5-9,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19)
InChIKeyNTTOUPHGOBHPAL-UHFFFAOYSA-N
MW335.27 g/mol
LogP-2.32
Rot. Bonds7

About 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid

5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid (PubChem CID 129309678) has the molecular formula C11H17N3O9 and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid
PubChem CID129309678
Molecular FormulaC11H17N3O9
Molecular Weight335.27 g/mol
Exact Mass335.10
IUPAC Name5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid
SMILESCC(=O)NC1C(N=O)CC(O)(C(=O)O)OC1C(O)C(O)CN=O
InChIInChI=1S/C11H17N3O9/c1-4(15)13-7-5(14-22)2-11(20,10(18)19)23-9(7)8(17)6(16)3-12-21/h5-9,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19)
InChIKeyNTTOUPHGOBHPAL-UHFFFAOYSA-N
XLogP-2.32
TPSA195.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
[(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium
CID 134973299
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(4R,5S,6S)-5-acetamido-2-hydroxy-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;azane;nitrous acid;platinum(4+);dichloride
CID 11599944
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid?
The IUPAC name of 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid (CID 129309678) is 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid?
The canonical SMILES for 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid is CC(=O)NC1C(N=O)CC(O)(C(=O)O)OC1C(O)C(O)CN=O.
What is the InChIKey of 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid?
The InChIKey is NTTOUPHGOBHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O9/c1-4(15)13-7-5(14-22)2-11(20,10(18)19)23-9(7)8(17)6(16)3-12-21/h5-9,16-17,20H,2-3H2,1H3,(H,13,15)(H,18,19).
What are the key properties of 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid?
5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid has a molecular weight of 335.27 g/mol, XLogP of -2.32, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-6-(1,2-dihydroxy-3-nitrosopropyl)-2-hydroxy-4-nitrosooxane-2-carboxylic acid is sourced from PubChem (CID 129309678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).