[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C91H102F6N13O31P3 — CID 159754088

IUPAC[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)(C)OC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H35F2N4O10P.C25H27F2N4O8P.C22H21N2O7P.C14H19F2N3O6/c1-19(25(37)41-17-20-11-7-5-8-12-20)35-47(40,46-21-13-9-6-10-14-21)42-18-22-24(44-28(39)45-29(2,3)4)30(31,32)26(43-22)36-16-15-23(33)34-27(36)38;1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34;1-17(22(25)29-16-18-8-4-2-5-9-18)23-32(28,30-20-10-6-3-7-11-20)31-21-14-12-19(13-15-21)24(26)27;1-13(2,3)25-12(22)24-9-7(6-20)23-10(14(9,15)16)19-5-4-8(17)18-11(19)21/h5-16,19,22,24,26H,17-18H2,1-4H3,(H,35,40)(H2,33,34,38);2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34);2-15,17H,16H2,1H3,(H,23,28);4-5,7,9-10,20H,6H2,1-3H3,(H2,17,18,21)/t19-,22+,24+,26+,47-;16-,19+,21+,23+,40-;17-,32-;7-,9-,10-/m0001/s1
InChIKeyNEAJEDGTMQLTFC-UIYDXZPVSA-N
MW2080.79 g/mol
LogP12.80
Rot. Bonds36

About [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 159754088) has the molecular formula C91H102F6N13O31P3 and a molecular weight of 2080.79 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID159754088
Molecular FormulaC91H102F6N13O31P3
Molecular Weight2080.79 g/mol
Exact Mass2079.59
IUPAC Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)(C)OC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H35F2N4O10P.C25H27F2N4O8P.C22H21N2O7P.C14H19F2N3O6/c1-19(25(37)41-17-20-11-7-5-8-12-20)35-47(40,46-21-13-9-6-10-14-21)42-18-22-24(44-28(39)45-29(2,3)4)30(31,32)26(43-22)36-16-15-23(33)34-27(36)38;1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34;1-17(22(25)29-16-18-8-4-2-5-9-18)23-32(28,30-20-10-6-3-7-11-20)31-21-14-12-19(13-15-21)24(26)27;1-13(2,3)25-12(22)24-9-7(6-20)23-10(14(9,15)16)19-5-4-8(17)18-11(19)21/h5-16,19,22,24,26H,17-18H2,1-4H3,(H,35,40)(H2,33,34,38);2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34);2-15,17H,16H2,1H3,(H,23,28);4-5,7,9-10,20H,6H2,1-3H3,(H2,17,18,21)/t19-,22+,24+,26+,47-;16-,19+,21+,23+,40-;17-,32-;7-,9-,10-/m0001/s1
InChIKeyNEAJEDGTMQLTFC-UIYDXZPVSA-N
XLogP12.80
TPSA586.66 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds36
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002080.79
LogP ≤ 512.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-(4-nitrooxyphenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158860957
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate
CID 161289504
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134694283
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157437787
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 159651304
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[benzyl-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 161362158
prop-2-ynyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134215265
benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)
CID 175689406
1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 127028825
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 86269121
1-iodopropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122579810
propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 140909640

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 159754088) is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is CC(C)(C)OC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is NEAJEDGTMQLTFC-UIYDXZPVSA-N. The full InChI is InChI=1S/C30H35F2N4O10P.C25H27F2N4O8P.C22H21N2O7P.C14H19F2N3O6/c1-19(25(37)41-17-20-11-7-5-8-12-20)35-47(40,46-21-13-9-6-10-14-21)42-18-22-24(44-28(39)45-29(2,3)4)30(31,32)26(43-22)36-16-15-23(33)34-27(36)38;1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34;1-17(22(25)29-16-18-8-4-2-5-9-18)23-32(28,30-20-10-6-3-7-11-20)31-21-14-12-19(13-15-21)24(26)27;1-13(2,3)25-12(22)24-9-7(6-20)23-10(14(9,15)16)19-5-4-8(17)18-11(19)21/h5-16,19,22,24,26H,17-18H2,1-4H3,(H,35,40)(H2,33,34,38);2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34);2-15,17H,16H2,1H3,(H,23,28);4-5,7,9-10,20H,6H2,1-3H3,(H2,17,18,21)/t19-,22+,24+,26+,47-;16-,19+,21+,23+,40-;17-,32-;7-,9-,10-/m0001/s1.
What are the key properties of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2080.79 g/mol, XLogP of 12.80, 36 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159754088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).