(2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid

C11H16N6O7 — CID 174067137

IUPAC(2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC1(C)OC[C@H](C2O[C@](N=[N+]=[N-])(C(=O)O)C(N=[N+]=[N-])C(O)[C@H]2O)O1
InChIInChI=1S/C11H16N6O7/c1-10(2)22-3-4(23-10)7-5(18)6(19)8(14-16-12)11(24-7,9(20)21)15-17-13/h4-8,18-19H,3H2,1-2H3,(H,20,21)/t4-,5-,6?,7?,8?,11+/m1/s1
InChIKeySARIDPRMMHUFDL-SEOYJHGYSA-N
MW344.28 g/mol
LogP0.03
Rot. Bonds4

About (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 174067137) has the molecular formula C11H16N6O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID174067137
Molecular FormulaC11H16N6O7
Molecular Weight344.28 g/mol
Exact Mass344.11
IUPAC Name(2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC1(C)OC[C@H](C2O[C@](N=[N+]=[N-])(C(=O)O)C(N=[N+]=[N-])C(O)[C@H]2O)O1
InChIInChI=1S/C11H16N6O7/c1-10(2)22-3-4(23-10)7-5(18)6(19)8(14-16-12)11(24-7,9(20)21)15-17-13/h4-8,18-19H,3H2,1-2H3,(H,20,21)/t4-,5-,6?,7?,8?,11+/m1/s1
InChIKeySARIDPRMMHUFDL-SEOYJHGYSA-N
XLogP0.03
TPSA202.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
CID 72701015
(3aS,5S,6S,6aR)-6-azido-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 51664764
(3aR,5S,6S)-6-azido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641776
(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 51351710
(2S,4aS,6R,7S,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 176514222
methyl (2S,4S,5R)-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4,5-dimethyloxane-2-carboxylate
CID 174110451
(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 170264987
methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate
CID 174110466

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 174067137) is (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid is CC1(C)OC[C@H](C2O[C@](N=[N+]=[N-])(C(=O)O)C(N=[N+]=[N-])C(O)[C@H]2O)O1.
What is the InChIKey of (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is SARIDPRMMHUFDL-SEOYJHGYSA-N. The full InChI is InChI=1S/C11H16N6O7/c1-10(2)22-3-4(23-10)7-5(18)6(19)8(14-16-12)11(24-7,9(20)21)15-17-13/h4-8,18-19H,3H2,1-2H3,(H,20,21)/t4-,5-,6?,7?,8?,11+/m1/s1.
What are the key properties of (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 344.28 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174067137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).