methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid

C58H77Cl4F5N12O20P2 — CID 160641455

IUPACmethane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESC.C.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)C(F)(Cl)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)C(F)(Cl)[C@H]1O)Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H42Cl2FN6O11P.C22H26Cl2FN6O7P.C2HF3O2.2CH4/c1-17(2)48-25(43)18(3)39-53(46,52-19-13-11-10-12-14-19)47-15-20-22(42)32(34,35)26(49-20)40-16-36-21-23(33)37-27(38-24(21)40)41(28(44)50-30(4,5)6)29(45)51-31(7,8)9;1-11(2)36-19(33)12(3)30-39(34,38-13-7-5-4-6-8-13)35-9-14-16(32)22(24,25)20(37-14)31-10-27-15-17(23)28-21(26)29-18(15)31;3-2(4,5)1(6)7;;/h10-14,16-18,20,22,26,42H,15H2,1-9H3,(H,39,46);4-8,10-12,14,16,20,32H,9H2,1-3H3,(H,30,34)(H2,26,28,29);(H,6,7);2*1H4/t18-,20+,22-,26+,32?,53?;12-,14+,16-,20+,22?,39?;;;/m00.../s1
InChIKeyDGPMZCCYFZGCDS-DQCRVXOPSA-N
MW1561.07 g/mol
LogP11.72
Rot. Bonds21

About methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid

methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 160641455) has the molecular formula C58H77Cl4F5N12O20P2 and a molecular weight of 1561.07 g/mol. Its IUPAC name is methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID160641455
Molecular FormulaC58H77Cl4F5N12O20P2
Molecular Weight1561.07 g/mol
Exact Mass1558.35
IUPAC Namemethane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESC.C.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)C(F)(Cl)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)C(F)(Cl)[C@H]1O)Oc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H42Cl2FN6O11P.C22H26Cl2FN6O7P.C2HF3O2.2CH4/c1-17(2)48-25(43)18(3)39-53(46,52-19-13-11-10-12-14-19)47-15-20-22(42)32(34,35)26(49-20)40-16-36-21-23(33)37-27(38-24(21)40)41(28(44)50-30(4,5)6)29(45)51-31(7,8)9;1-11(2)36-19(33)12(3)30-39(34,38-13-7-5-4-6-8-13)35-9-14-16(32)22(24,25)20(37-14)31-10-27-15-17(23)28-21(26)29-18(15)31;3-2(4,5)1(6)7;;/h10-14,16-18,20,22,26,42H,15H2,1-9H3,(H,39,46);4-8,10-12,14,16,20,32H,9H2,1-3H3,(H,30,34)(H2,26,28,29);(H,6,7);2*1H4/t18-,20+,22-,26+,32?,53?;12-,14+,16-,20+,22?,39?;;;/m00.../s1
InChIKeyDGPMZCCYFZGCDS-DQCRVXOPSA-N
XLogP11.72
TPSA413.00 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001561.07
LogP ≤ 511.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 160641455) is methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid is C.C.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)C(F)(Cl)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)C(F)(Cl)[C@H]1O)Oc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is DGPMZCCYFZGCDS-DQCRVXOPSA-N. The full InChI is InChI=1S/C32H42Cl2FN6O11P.C22H26Cl2FN6O7P.C2HF3O2.2CH4/c1-17(2)48-25(43)18(3)39-53(46,52-19-13-11-10-12-14-19)47-15-20-22(42)32(34,35)26(49-20)40-16-36-21-23(33)37-27(38-24(21)40)41(28(44)50-30(4,5)6)29(45)51-31(7,8)9;1-11(2)36-19(33)12(3)30-39(34,38-13-7-5-4-6-8-13)35-9-14-16(32)22(24,25)20(37-14)31-10-27-15-17(23)28-21(26)29-18(15)31;3-2(4,5)1(6)7;;/h10-14,16-18,20,22,26,42H,15H2,1-9H3,(H,39,46);4-8,10-12,14,16,20,32H,9H2,1-3H3,(H,30,34)(H2,26,28,29);(H,6,7);2*1H4/t18-,20+,22-,26+,32?,53?;12-,14+,16-,20+,22?,39?;;;/m00.../s1.
What are the key properties of methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid?
methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1561.07 g/mol, XLogP of 11.72, 21 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropurin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160641455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).