propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate

C125H175N10O42P5S6 — CID 159723556

IUPACpropan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
SMILESC=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C(=O)OC(C)C)C(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(CC)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(CCSC)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.CC(C)CC(NP(=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C.CC(C)OC(=O)CNP(=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C26H37N2O9PS.C26H37N2O8PS2.C26H37N2O8PS.C25H35N2O8PS.C22H29N2O9PS/c1-16(2)13-20(24(32)35-17(3)4)27-38(39,37-19-9-7-6-8-10-19)34-15-21-23(31)26(5,33)25(36-21)28-12-11-18(29)14-22(28)30;1-17(2)34-24(31)20(12-14-39-5)27-37(38,36-19-9-7-6-8-10-19)33-16-21-23(30)26(4,32)25(35-21)28-13-11-18(3)15-22(28)29;1-16(2)22(24(31)34-17(3)4)27-37(38,36-19-10-8-7-9-11-19)33-15-20-23(30)26(6,32)25(35-20)28-13-12-18(5)14-21(28)29;1-6-19(23(30)33-16(2)3)26-36(37,35-18-10-8-7-9-11-18)32-15-20-22(29)25(5,31)24(34-20)27-13-12-17(4)14-21(27)28;1-14(2)31-19(27)12-23-34(35,33-16-7-5-4-6-8-16)30-13-17-20(28)22(3,29)21(32-17)24-10-9-15(25)11-18(24)26/h6-12,16-17,20-21,23,25,31,33H,13-15H2,1-5H3,(H,27,39);6-11,13,17,20-21,23,25,30,32H,3,12,14-16H2,1-2,4-5H3,(H,27,38);7-13,16-17,20,22-23,25,30,32H,5,14-15H2,1-4,6H3,(H,27,38);7-13,16,19-20,22,24,29,31H,4,6,14-15H2,1-3,5H3,(H,26,37);4-10,14,17,20-21,28-29H,11-13H2,1-3H3,(H,23,35)/t20?,21-,23-,25-,26-,38?;20?,21-,23-,25-,26-,37?;20-,22?,23-,25-,26-,37?;19?,20-,22-,24-,25-,36?;17-,20-,21-,22-,34?/m11111/s1
InChIKeyNAIRAIHOBAZPCL-CNGBJOHXSA-N
MW2837.07 g/mol
LogP12.30
Rot. Bonds57

About propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate

propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate (PubChem CID 159723556) has the molecular formula C125H175N10O42P5S6 and a molecular weight of 2837.07 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
PubChem CID159723556
Molecular FormulaC125H175N10O42P5S6
Molecular Weight2837.07 g/mol
Exact Mass2834.89
IUPAC Namepropan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
SMILESC=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C(=O)OC(C)C)C(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(CC)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(CCSC)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.CC(C)CC(NP(=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C.CC(C)OC(=O)CNP(=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C26H37N2O9PS.C26H37N2O8PS2.C26H37N2O8PS.C25H35N2O8PS.C22H29N2O9PS/c1-16(2)13-20(24(32)35-17(3)4)27-38(39,37-19-9-7-6-8-10-19)34-15-21-23(31)26(5,33)25(36-21)28-12-11-18(29)14-22(28)30;1-17(2)34-24(31)20(12-14-39-5)27-37(38,36-19-9-7-6-8-10-19)33-16-21-23(30)26(4,32)25(35-21)28-13-11-18(3)15-22(28)29;1-16(2)22(24(31)34-17(3)4)27-37(38,36-19-10-8-7-9-11-19)33-15-20-23(30)26(6,32)25(35-20)28-13-12-18(5)14-21(28)29;1-6-19(23(30)33-16(2)3)26-36(37,35-18-10-8-7-9-11-18)32-15-20-22(29)25(5,31)24(34-20)27-13-12-17(4)14-21(27)28;1-14(2)31-19(27)12-23-34(35,33-16-7-5-4-6-8-16)30-13-17-20(28)22(3,29)21(32-17)24-10-9-15(25)11-18(24)26/h6-12,16-17,20-21,23,25,31,33H,13-15H2,1-5H3,(H,27,39);6-11,13,17,20-21,23,25,30,32H,3,12,14-16H2,1-2,4-5H3,(H,27,38);7-13,16-17,20,22-23,25,30,32H,5,14-15H2,1-4,6H3,(H,27,38);7-13,16,19-20,22,24,29,31H,4,6,14-15H2,1-3,5H3,(H,26,37);4-10,14,17,20-21,28-29H,11-13H2,1-3H3,(H,23,35)/t20?,21-,23-,25-,26-,38?;20?,21-,23-,25-,26-,37?;20-,22?,23-,25-,26-,37?;19?,20-,22-,24-,25-,36?;17-,20-,21-,22-,34?/m11111/s1
InChIKeyNAIRAIHOBAZPCL-CNGBJOHXSA-N
XLogP12.30
TPSA668.09 Ų
H-Bond Donors15
H-Bond Acceptors48
Rotatable Bonds57
Heavy Atoms188
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002837.07
LogP ≤ 512.30
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?
The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate (CID 159723556) is propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate.
What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?
The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate is C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C(=O)OC(C)C)C(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(CC)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(CCSC)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.CC(C)CC(NP(=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C.CC(C)OC(=O)CNP(=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?
The InChIKey is NAIRAIHOBAZPCL-CNGBJOHXSA-N. The full InChI is InChI=1S/C26H37N2O9PS.C26H37N2O8PS2.C26H37N2O8PS.C25H35N2O8PS.C22H29N2O9PS/c1-16(2)13-20(24(32)35-17(3)4)27-38(39,37-19-9-7-6-8-10-19)34-15-21-23(31)26(5,33)25(36-21)28-12-11-18(29)14-22(28)30;1-17(2)34-24(31)20(12-14-39-5)27-37(38,36-19-9-7-6-8-10-19)33-16-21-23(30)26(4,32)25(35-21)28-13-11-18(3)15-22(28)29;1-16(2)22(24(31)34-17(3)4)27-37(38,36-19-10-8-7-9-11-19)33-15-20-23(30)26(6,32)25(35-20)28-13-12-18(5)14-21(28)29;1-6-19(23(30)33-16(2)3)26-36(37,35-18-10-8-7-9-11-18)32-15-20-22(29)25(5,31)24(34-20)27-13-12-17(4)14-21(27)28;1-14(2)31-19(27)12-23-34(35,33-16-7-5-4-6-8-16)30-13-17-20(28)22(3,29)21(32-17)24-10-9-15(25)11-18(24)26/h6-12,16-17,20-21,23,25,31,33H,13-15H2,1-5H3,(H,27,39);6-11,13,17,20-21,23,25,30,32H,3,12,14-16H2,1-2,4-5H3,(H,27,38);7-13,16-17,20,22-23,25,30,32H,5,14-15H2,1-4,6H3,(H,27,38);7-13,16,19-20,22,24,29,31H,4,6,14-15H2,1-3,5H3,(H,26,37);4-10,14,17,20-21,28-29H,11-13H2,1-3H3,(H,23,35)/t20?,21-,23-,25-,26-,38?;20?,21-,23-,25-,26-,37?;20-,22?,23-,25-,26-,37?;19?,20-,22-,24-,25-,36?;17-,20-,21-,22-,34?/m11111/s1.
What are the key properties of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate?
propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate has a molecular weight of 2837.07 g/mol, XLogP of 12.30, 57 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]acetate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate is sourced from PubChem (CID 159723556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).