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

C14H19N4NaO7 — CID 118713243

IUPACsodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC/C=C(\C)C(=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/C14H20N4O7.Na/c1-3-6(2)13(22)16-10-7(17-18-15)4-9(14(23)24)25-12(10)11(21)8(20)5-19;/h3-4,7-8,10-12,19-21H,5H2,1-2H3,(H,16,22)(H,23,24);/q;+1/p-1/b6-3+;/t7-,8+,10+,11+,12+;/m0./s1
InChIKeyVVXARWGOKNNCMC-LMBZMYCMSA-M
MW378.32 g/mol
LogP-5.13
Rot. Bonds7

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

sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 118713243) has the molecular formula C14H19N4NaO7 and a molecular weight of 378.32 g/mol. Its IUPAC name is sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namesodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID118713243
Molecular FormulaC14H19N4NaO7
Molecular Weight378.32 g/mol
Exact Mass378.12
IUPAC Namesodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC/C=C(\C)C(=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/C14H20N4O7.Na/c1-3-6(2)13(22)16-10-7(17-18-15)4-9(14(23)24)25-12(10)11(21)8(20)5-19;/h3-4,7-8,10-12,19-21H,5H2,1-2H3,(H,16,22)(H,23,24);/q;+1/p-1/b6-3+;/t7-,8+,10+,11+,12+;/m0./s1
InChIKeyVVXARWGOKNNCMC-LMBZMYCMSA-M
XLogP-5.13
TPSA187.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 5-5.13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 172675845
(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 172675839
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10497603
sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 118713238
methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 159911584
(2R,3R,4R)-3-acetamido-4-(azidomethyl)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 58633215
(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321
(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275965
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
CID 53398652
(2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 101208674
(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5271915

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 118713243) is sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is C/C=C(\C)C(=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)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is VVXARWGOKNNCMC-LMBZMYCMSA-M. The full InChI is InChI=1S/C14H20N4O7.Na/c1-3-6(2)13(22)16-10-7(17-18-15)4-9(14(23)24)25-12(10)11(21)8(20)5-19;/h3-4,7-8,10-12,19-21H,5H2,1-2H3,(H,16,22)(H,23,24);/q;+1/p-1/b6-3+;/t7-,8+,10+,11+,12+;/m0./s1.
What are the key properties of sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 378.32 g/mol, XLogP of -5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 118713243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).