[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate

C82H107N21O36S2 — CID 162223661

IUPAC[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
SMILES[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)CS)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O7.C18H22N4O8.C18H22N4O7.C14H22N4O7S.C12H18N4O7S/c21-12(7-10-8-22-13-4-2-1-3-11(10)13)19(28)31-9-14-16(26)17(27)18(32-14)25-6-5-15(24-30)23-20(25)29;19-11(7-9-1-3-10(23)4-2-9)17(26)29-8-12-14(24)15(25)16(30-12)22-6-5-13(21-28)20-18(22)27;19-11(8-10-4-2-1-3-5-10)17(25)28-9-12-14(23)15(24)16(29-12)22-7-6-13(21-27)20-18(22)26;1-26-5-3-7(15)13(21)24-6-8-10(19)11(20)12(25-8)18-4-2-9(17-23)16-14(18)22;13-5(4-24)11(19)22-3-6-8(17)9(18)10(23-6)16-2-1-7(15-21)14-12(16)20/h1-6,8,12,14,16-18,22,26-27,30H,7,9,21H2,(H,23,24,29);1-6,11-12,14-16,23-25,28H,7-8,19H2,(H,20,21,27);1-7,11-12,14-16,23-24,27H,8-9,19H2,(H,20,21,26);2,4,7-8,10-12,19-20,23H,3,5-6,15H2,1H3,(H,16,17,22);1-2,5-6,8-10,17-18,21,24H,3-4,13H2,(H,14,15,20)/t12-,14-,16-,17-,18-;2*11-,12-,14-,15-,16-;7-,8+,10+,11+,12+;5-,6-,8-,9-,10-/m11101/s1/i18D;2*16D;12D;10D
InChIKeyZULSXAHSXPSOGK-KMTLRJQXSA-N
MW2032.03 g/mol
LogP-7.73
Rot. Bonds35

About [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate

[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate (PubChem CID 162223661) has the molecular formula C82H107N21O36S2 and a molecular weight of 2032.03 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
PubChem CID162223661
Molecular FormulaC82H107N21O36S2
Molecular Weight2032.03 g/mol
Exact Mass2030.69
IUPAC Name[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
SMILES[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)CS)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O7.C18H22N4O8.C18H22N4O7.C14H22N4O7S.C12H18N4O7S/c21-12(7-10-8-22-13-4-2-1-3-11(10)13)19(28)31-9-14-16(26)17(27)18(32-14)25-6-5-15(24-30)23-20(25)29;19-11(7-9-1-3-10(23)4-2-9)17(26)29-8-12-14(24)15(25)16(30-12)22-6-5-13(21-28)20-18(22)27;19-11(8-10-4-2-1-3-5-10)17(25)28-9-12-14(23)15(24)16(29-12)22-7-6-13(21-27)20-18(22)26;1-26-5-3-7(15)13(21)24-6-8-10(19)11(20)12(25-8)18-4-2-9(17-23)16-14(18)22;13-5(4-24)11(19)22-3-6-8(17)9(18)10(23-6)16-2-1-7(15-21)14-12(16)20/h1-6,8,12,14,16-18,22,26-27,30H,7,9,21H2,(H,23,24,29);1-6,11-12,14-16,23-25,28H,7-8,19H2,(H,20,21,27);1-7,11-12,14-16,23-24,27H,8-9,19H2,(H,20,21,26);2,4,7-8,10-12,19-20,23H,3,5-6,15H2,1H3,(H,16,17,22);1-2,5-6,8-10,17-18,21,24H,3-4,13H2,(H,14,15,20)/t12-,14-,16-,17-,18-;2*11-,12-,14-,15-,16-;7-,8+,10+,11+,12+;5-,6-,8-,9-,10-/m11101/s1/i18D;2*16D;12D;10D
InChIKeyZULSXAHSXPSOGK-KMTLRJQXSA-N
XLogP-7.73
TPSA881.82 Ų
H-Bond Donors28
H-Bond Acceptors58
Rotatable Bonds35
Heavy Atoms141
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002032.03
LogP ≤ 5-7.73
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate (CID 162223661) is [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate is [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)CS)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate?
The InChIKey is ZULSXAHSXPSOGK-KMTLRJQXSA-N. The full InChI is InChI=1S/C20H23N5O7.C18H22N4O8.C18H22N4O7.C14H22N4O7S.C12H18N4O7S/c21-12(7-10-8-22-13-4-2-1-3-11(10)13)19(28)31-9-14-16(26)17(27)18(32-14)25-6-5-15(24-30)23-20(25)29;19-11(7-9-1-3-10(23)4-2-9)17(26)29-8-12-14(24)15(25)16(30-12)22-6-5-13(21-28)20-18(22)27;19-11(8-10-4-2-1-3-5-10)17(25)28-9-12-14(23)15(24)16(29-12)22-7-6-13(21-27)20-18(22)26;1-26-5-3-7(15)13(21)24-6-8-10(19)11(20)12(25-8)18-4-2-9(17-23)16-14(18)22;13-5(4-24)11(19)22-3-6-8(17)9(18)10(23-6)16-2-1-7(15-21)14-12(16)20/h1-6,8,12,14,16-18,22,26-27,30H,7,9,21H2,(H,23,24,29);1-6,11-12,14-16,23-25,28H,7-8,19H2,(H,20,21,27);1-7,11-12,14-16,23-24,27H,8-9,19H2,(H,20,21,26);2,4,7-8,10-12,19-20,23H,3,5-6,15H2,1H3,(H,16,17,22);1-2,5-6,8-10,17-18,21,24H,3-4,13H2,(H,14,15,20)/t12-,14-,16-,17-,18-;2*11-,12-,14-,15-,16-;7-,8+,10+,11+,12+;5-,6-,8-,9-,10-/m11101/s1/i18D;2*16D;12D;10D.
What are the key properties of [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate?
[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate has a molecular weight of 2032.03 g/mol, XLogP of -7.73, 35 rotatable bonds, 28 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-phenylpropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 162223661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).