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

C12H17N4O8- — CID 172675845

IUPAC(2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(O)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-]
InChIInChI=1S/C12H18N4O8/c1-4(18)11(21)14-8-5(15-16-13)2-7(12(22)23)24-10(8)9(20)6(19)3-17/h2,4-6,8-10,17-20H,3H2,1H3,(H,14,21)(H,22,23)/p-1/t4?,5-,6+,8+,9+,10+/m0/s1
InChIKeyGOBIAHRGBPELBY-PHHJDJDLSA-M
MW345.29 g/mol
LogP-3.72
Rot. Bonds7

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

(2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 172675845) has the molecular formula C12H17N4O8- and a molecular weight of 345.29 g/mol. Its IUPAC name is (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID172675845
Molecular FormulaC12H17N4O8-
Molecular Weight345.29 g/mol
Exact Mass345.11
IUPAC Name(2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(O)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-]
InChIInChI=1S/C12H18N4O8/c1-4(18)11(21)14-8-5(15-16-13)2-7(12(22)23)24-10(8)9(20)6(19)3-17/h2,4-6,8-10,17-20H,3H2,1H3,(H,14,21)(H,22,23)/p-1/t4?,5-,6+,8+,9+,10+/m0/s1
InChIKeyGOBIAHRGBPELBY-PHHJDJDLSA-M
XLogP-3.72
TPSA208.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 5-3.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 172675839
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
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
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,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10497603
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
(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5271915
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
CID 53398652
4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172875223

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 172675845) is (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC(O)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-].
What is the InChIKey of (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is GOBIAHRGBPELBY-PHHJDJDLSA-M. The full InChI is InChI=1S/C12H18N4O8/c1-4(18)11(21)14-8-5(15-16-13)2-7(12(22)23)24-10(8)9(20)6(19)3-17/h2,4-6,8-10,17-20H,3H2,1H3,(H,14,21)(H,22,23)/p-1/t4?,5-,6+,8+,9+,10+/m0/s1.
What are the key properties of (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
(2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 345.29 g/mol, XLogP of -3.72, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 172675845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).