(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate

C72H108N26O39 — CID 161250362

IUPAC(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate
SMILES[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCC(=O)O)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCCCN)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H25N7O7.C15H20N6O7.C15H25N5O7.C14H20N4O9.C13H18N4O9/c16-7(2-1-4-19-14(17)18)13(25)28-6-8-10(23)11(24)12(29-8)22-5-3-9(21-27)20-15(22)26;16-8(3-7-4-17-6-18-7)14(24)27-5-9-11(22)12(23)13(28-9)21-2-1-10(20-26)19-15(21)25;16-5-2-1-3-8(17)14(23)26-7-9-11(21)12(22)13(27-9)20-6-4-10(19-25)18-15(20)24;15-6(1-2-9(19)20)13(23)26-5-7-10(21)11(22)12(27-7)18-4-3-8(17-25)16-14(18)24;14-5(3-8(18)19)12(22)25-4-6-9(20)10(21)11(26-6)17-2-1-7(16-24)15-13(17)23/h3,5,7-8,10-12,23-24,27H,1-2,4,6,16H2,(H4,17,18,19)(H,20,21,26);1-2,4,6,8-9,11-13,22-23,26H,3,5,16H2,(H,17,18)(H,19,20,25);4,6,8-9,11-13,21-22,25H,1-3,5,7,16-17H2,(H,18,19,24);3-4,6-7,10-12,21-22,25H,1-2,5,15H2,(H,19,20)(H,16,17,24);1-2,5-6,9-11,20-21,24H,3-4,14H2,(H,18,19)(H,15,16,23)/t7-,8+,10+,11+,12+;2*8-,9+,11+,12+,13+;6-,7+,10+,11+,12+;5-,6+,9+,10+,11+/m00000/s1/i12D;2*13D;12D;11D
InChIKeyVBEMQHBJBXCZOS-LYYGMCFPSA-N
MW1966.83 g/mol
LogP-13.84
Rot. Bonds40

About (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate

(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate (PubChem CID 161250362) has the molecular formula C72H108N26O39 and a molecular weight of 1966.83 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate
PubChem CID161250362
Molecular FormulaC72H108N26O39
Molecular Weight1966.83 g/mol
Exact Mass1965.76
IUPAC Name(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate
SMILES[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCC(=O)O)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCCCN)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H25N7O7.C15H20N6O7.C15H25N5O7.C14H20N4O9.C13H18N4O9/c16-7(2-1-4-19-14(17)18)13(25)28-6-8-10(23)11(24)12(29-8)22-5-3-9(21-27)20-15(22)26;16-8(3-7-4-17-6-18-7)14(24)27-5-9-11(22)12(23)13(28-9)21-2-1-10(20-26)19-15(21)25;16-5-2-1-3-8(17)14(23)26-7-9-11(21)12(22)13(27-9)20-6-4-10(19-25)18-15(20)24;15-6(1-2-9(19)20)13(23)26-5-7-10(21)11(22)12(27-7)18-4-3-8(17-25)16-14(18)24;14-5(3-8(18)19)12(22)25-4-6-9(20)10(21)11(26-6)17-2-1-7(16-24)15-13(17)23/h3,5,7-8,10-12,23-24,27H,1-2,4,6,16H2,(H4,17,18,19)(H,20,21,26);1-2,4,6,8-9,11-13,22-23,26H,3,5,16H2,(H,17,18)(H,19,20,25);4,6,8-9,11-13,21-22,25H,1-3,5,7,16-17H2,(H,18,19,24);3-4,6-7,10-12,21-22,25H,1-2,5,15H2,(H,19,20)(H,16,17,24);1-2,5-6,9-11,20-21,24H,3-4,14H2,(H,18,19)(H,15,16,23)/t7-,8+,10+,11+,12+;2*8-,9+,11+,12+,13+;6-,7+,10+,11+,12+;5-,6+,9+,10+,11+/m00000/s1/i12D;2*13D;12D;11D
InChIKeyVBEMQHBJBXCZOS-LYYGMCFPSA-N
XLogP-13.84
TPSA1039.50 Ų
H-Bond Donors31
H-Bond Acceptors60
Rotatable Bonds40
Heavy Atoms137
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001966.83
LogP ≤ 5-13.84
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate?
The IUPAC name of (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate (CID 161250362) is (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate is [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCC(=O)O)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCCCN)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](O)[C@H]1O.[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate?
The InChIKey is VBEMQHBJBXCZOS-LYYGMCFPSA-N. The full InChI is InChI=1S/C15H25N7O7.C15H20N6O7.C15H25N5O7.C14H20N4O9.C13H18N4O9/c16-7(2-1-4-19-14(17)18)13(25)28-6-8-10(23)11(24)12(29-8)22-5-3-9(21-27)20-15(22)26;16-8(3-7-4-17-6-18-7)14(24)27-5-9-11(22)12(23)13(28-9)21-2-1-10(20-26)19-15(21)25;16-5-2-1-3-8(17)14(23)26-7-9-11(21)12(22)13(27-9)20-6-4-10(19-25)18-15(20)24;15-6(1-2-9(19)20)13(23)26-5-7-10(21)11(22)12(27-7)18-4-3-8(17-25)16-14(18)24;14-5(3-8(18)19)12(22)25-4-6-9(20)10(21)11(26-6)17-2-1-7(16-24)15-13(17)23/h3,5,7-8,10-12,23-24,27H,1-2,4,6,16H2,(H4,17,18,19)(H,20,21,26);1-2,4,6,8-9,11-13,22-23,26H,3,5,16H2,(H,17,18)(H,19,20,25);4,6,8-9,11-13,21-22,25H,1-3,5,7,16-17H2,(H,18,19,24);3-4,6-7,10-12,21-22,25H,1-2,5,15H2,(H,19,20)(H,16,17,24);1-2,5-6,9-11,20-21,24H,3-4,14H2,(H,18,19)(H,15,16,23)/t7-,8+,10+,11+,12+;2*8-,9+,11+,12+,13+;6-,7+,10+,11+,12+;5-,6+,9+,10+,11+/m00000/s1/i12D;2*13D;12D;11D.
What are the key properties of (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate?
(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate has a molecular weight of 1966.83 g/mol, XLogP of -13.84, 40 rotatable bonds, 31 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 161250362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).