2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate

C26H35BrN6O16 — CID 175748068

IUPAC2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(CC(=O)O)[C@H](CC(=O)O)[C@H](N=[N+]=[N-])[C@H]1CC(=O)O.CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C14H19N3O9.C12H16BrN3O7/c1-6(18)25-5-10-8(3-12(21)22)14(16-17-15)7(2-11(19)20)9(26-10)4-13(23)24;1-5(17)20-4-8-10(21-6(2)18)9(15-16-14)11(12(13)23-8)22-7(3)19/h7-10,14H,2-5H2,1H3,(H,19,20)(H,21,22)(H,23,24);8-12H,4H2,1-3H3/t7-,8-,9?,10-,14-;8-,9+,10+,11-,12+/m01/s1
InChIKeyGZSFNBSZKVMNMD-TWISZLSLSA-N
MW767.50 g/mol
LogP1.86
Rot. Bonds14

About 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate

2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate (PubChem CID 175748068) has the molecular formula C26H35BrN6O16 and a molecular weight of 767.50 g/mol. Its IUPAC name is 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate
PubChem CID175748068
Molecular FormulaC26H35BrN6O16
Molecular Weight767.50 g/mol
Exact Mass766.13
IUPAC Name2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(CC(=O)O)[C@H](CC(=O)O)[C@H](N=[N+]=[N-])[C@H]1CC(=O)O.CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C14H19N3O9.C12H16BrN3O7/c1-6(18)25-5-10-8(3-12(21)22)14(16-17-15)7(2-11(19)20)9(26-10)4-13(23)24;1-5(17)20-4-8-10(21-6(2)18)9(15-16-14)11(12(13)23-8)22-7(3)19/h7-10,14H,2-5H2,1H3,(H,19,20)(H,21,22)(H,23,24);8-12H,4H2,1-3H3/t7-,8-,9?,10-,14-;8-,9+,10+,11-,12+/m01/s1
InChIKeyGZSFNBSZKVMNMD-TWISZLSLSA-N
XLogP1.86
TPSA333.08 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.50
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
CID 86731914
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3R,4S,5R)-3,6-diacetyloxy-4-azido-5-(deuteriomethoxy)oxan-2-yl]methyl acetate
CID 155570810
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(2R,3R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 170219424
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-bromooxan-2-yl]methyl acetate
CID 22212986
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate?
The IUPAC name of 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate (CID 175748068) is 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate.
What is the SMILES notation for 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate?
The canonical SMILES for 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(CC(=O)O)[C@H](CC(=O)O)[C@H](N=[N+]=[N-])[C@H]1CC(=O)O.CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate?
The InChIKey is GZSFNBSZKVMNMD-TWISZLSLSA-N. The full InChI is InChI=1S/C14H19N3O9.C12H16BrN3O7/c1-6(18)25-5-10-8(3-12(21)22)14(16-17-15)7(2-11(19)20)9(26-10)4-13(23)24;1-5(17)20-4-8-10(21-6(2)18)9(15-16-14)11(12(13)23-8)22-7(3)19/h7-10,14H,2-5H2,1H3,(H,19,20)(H,21,22)(H,23,24);8-12H,4H2,1-3H3/t7-,8-,9?,10-,14-;8-,9+,10+,11-,12+/m01/s1.
What are the key properties of 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate?
2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate has a molecular weight of 767.50 g/mol, XLogP of 1.86, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-4-azido-2,5-bis(carboxymethyl)oxan-3-yl]acetic acid;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-bromooxan-2-yl]methyl acetate is sourced from PubChem (CID 175748068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).