sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C11H15N4NaO7 — CID 118713164

IUPACsodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
InChIInChI=1S/C11H16N4O7.Na/c1-4(17)13-8-5(14-15-12)2-7(11(20)21)22-10(8)9(19)6(18)3-16;/h2,5-6,8-10,16,18-19H,3H2,1H3,(H,13,17)(H,20,21);/q;+1/p-1/t5-,6+,8+,9+,10+;/m0./s1
InChIKeyRNDTUIVDJRSLTC-VCFRRRQNSA-M
MW338.25 g/mol
LogP-6.08
Rot. Bonds6

About sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 118713164) has the molecular formula C11H15N4NaO7 and a molecular weight of 338.25 g/mol. Its IUPAC name is sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namesodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID118713164
Molecular FormulaC11H15N4NaO7
Molecular Weight338.25 g/mol
Exact Mass338.08
IUPAC Namesodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
InChIInChI=1S/C11H16N4O7.Na/c1-4(17)13-8-5(14-15-12)2-7(11(20)21)22-10(8)9(19)6(18)3-16;/h2,5-6,8-10,16,18-19H,3H2,1H3,(H,13,17)(H,20,21);/q;+1/p-1/t5-,6+,8+,9+,10+;/m0./s1
InChIKeyRNDTUIVDJRSLTC-VCFRRRQNSA-M
XLogP-6.08
TPSA187.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 5-6.08
H-Bond Donors ≤ 54
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

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(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
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3-acetamido-4-(diaminomethylideneamino)-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
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CID 10088846
CID 10088846
(2R,3R,4S)-3-acetamido-2-((1R,2R)-3-azido-1,2-dihydroxypropyl)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 15087872

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 118713164) is sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+].
What is the InChIKey of sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is RNDTUIVDJRSLTC-VCFRRRQNSA-M. The full InChI is InChI=1S/C11H16N4O7.Na/c1-4(17)13-8-5(14-15-12)2-7(11(20)21)22-10(8)9(19)6(18)3-16;/h2,5-6,8-10,16,18-19H,3H2,1H3,(H,13,17)(H,20,21);/q;+1/p-1/t5-,6+,8+,9+,10+;/m0./s1.
What are the key properties of sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 338.25 g/mol, XLogP of -6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 118713164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).