(2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C17H27N5O10 — CID 101025929

IUPAC(2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H27N5O10/c1-5-8(21-22-18)13(10(20-7(3)24)16(29-4)30-5)31-17-9(19-6(2)23)11(25)12(26)14(32-17)15(27)28/h5,8-14,16-17,25-26H,1-4H3,(H,19,23)(H,20,24)(H,27,28)/t5-,8+,9+,10-,11+,12+,13+,14+,16-,17+/m1/s1
InChIKeyXZWDDECLVVSNRK-LRORRBOTSA-N
MW461.43 g/mol
LogP-2.02
Rot. Bonds7

About (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 101025929) has the molecular formula C17H27N5O10 and a molecular weight of 461.43 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID101025929
Molecular FormulaC17H27N5O10
Molecular Weight461.43 g/mol
Exact Mass461.18
IUPAC Name(2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H27N5O10/c1-5-8(21-22-18)13(10(20-7(3)24)16(29-4)30-5)31-17-9(19-6(2)23)11(25)12(26)14(32-17)15(27)28/h5,8-14,16-17,25-26H,1-4H3,(H,19,23)(H,20,24)(H,27,28)/t5-,8+,9+,10-,11+,12+,13+,14+,16-,17+/m1/s1
InChIKeyXZWDDECLVVSNRK-LRORRBOTSA-N
XLogP-2.02
TPSA221.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 101001386
(2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 91859184
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-methoxyoxane-2-carboxylic acid
CID 122404185
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-2-carboxy-4-hydroxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171126764
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 160948816
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-(3-azidopropoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 16745183
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 160948817
6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
CID 121461353
N-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]acetamide
CID 57012935
(2R,3R,4R,5S,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-ol
CID 101338794
N-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]acetamide
CID 70005624

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 101025929) is (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CO[C@@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is XZWDDECLVVSNRK-LRORRBOTSA-N. The full InChI is InChI=1S/C17H27N5O10/c1-5-8(21-22-18)13(10(20-7(3)24)16(29-4)30-5)31-17-9(19-6(2)23)11(25)12(26)14(32-17)15(27)28/h5,8-14,16-17,25-26H,1-4H3,(H,19,23)(H,20,24)(H,27,28)/t5-,8+,9+,10-,11+,12+,13+,14+,16-,17+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 461.43 g/mol, XLogP of -2.02, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101025929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).