propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C132H189F5N35O35P5 — CID 167621238

IUPACpropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/2C27H39FN7O7P.3C26H37FN7O7P/c2*1-7-13-34(6)22-20-23(32-26(29)31-22)35(15-30-20)25-27(5,28)21(36)19(41-25)14-39-43(38,42-18-11-9-8-10-12-18)33-17(4)24(37)40-16(2)3;3*1-7-33(6)21-19-22(31-25(28)30-21)34(14-29-19)24-26(5,27)20(35)18(40-24)13-38-42(37,41-17-11-9-8-10-12-17)32-16(4)23(36)39-15(2)3/h2*8-12,15-17,19,21,25,36H,7,13-14H2,1-6H3,(H,33,38)(H2,29,31,32);3*8-12,14-16,18,20,24,35H,7,13H2,1-6H3,(H,32,37)(H2,28,30,31)/t17-,19+,21+,25+,27+,43?;17-,19+,21+,25+,27+,43-;16-,18+,20+,24+,26+,42?;16-,18+,20+,24+,26+,42+;16-,18+,20+,24+,26+,42-/m00000/s1
InChIKeyMLUWDOXQFCPZBI-HBVGLWLBSA-N
MW3076.03 g/mol
LogP15.70
Rot. Bonds62

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 167621238) has the molecular formula C132H189F5N35O35P5 and a molecular weight of 3076.03 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID167621238
Molecular FormulaC132H189F5N35O35P5
Molecular Weight3076.03 g/mol
Exact Mass3074.27
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/2C27H39FN7O7P.3C26H37FN7O7P/c2*1-7-13-34(6)22-20-23(32-26(29)31-22)35(15-30-20)25-27(5,28)21(36)19(41-25)14-39-43(38,42-18-11-9-8-10-12-18)33-17(4)24(37)40-16(2)3;3*1-7-33(6)21-19-22(31-25(28)30-21)34(14-29-19)24-26(5,27)20(35)18(40-24)13-38-42(37,41-17-11-9-8-10-12-17)32-16(4)23(36)39-15(2)3/h2*8-12,15-17,19,21,25,36H,7,13-14H2,1-6H3,(H,33,38)(H2,29,31,32);3*8-12,14-16,18,20,24,35H,7,13H2,1-6H3,(H,32,37)(H2,28,30,31)/t17-,19+,21+,25+,27+,43?;17-,19+,21+,25+,27+,43-;16-,18+,20+,24+,26+,42?;16-,18+,20+,24+,26+,42+;16-,18+,20+,24+,26+,42-/m00000/s1
InChIKeyMLUWDOXQFCPZBI-HBVGLWLBSA-N
XLogP15.70
TPSA880.90 Ų
H-Bond Donors15
H-Bond Acceptors65
Rotatable Bonds62
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003076.03
LogP ≤ 515.70
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 167621238) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is MLUWDOXQFCPZBI-HBVGLWLBSA-N. The full InChI is InChI=1S/2C27H39FN7O7P.3C26H37FN7O7P/c2*1-7-13-34(6)22-20-23(32-26(29)31-22)35(15-30-20)25-27(5,28)21(36)19(41-25)14-39-43(38,42-18-11-9-8-10-12-18)33-17(4)24(37)40-16(2)3;3*1-7-33(6)21-19-22(31-25(28)30-21)34(14-29-19)24-26(5,27)20(35)18(40-24)13-38-42(37,41-17-11-9-8-10-12-17)32-16(4)23(36)39-15(2)3/h2*8-12,15-17,19,21,25,36H,7,13-14H2,1-6H3,(H,33,38)(H2,29,31,32);3*8-12,14-16,18,20,24,35H,7,13H2,1-6H3,(H,32,37)(H2,28,30,31)/t17-,19+,21+,25+,27+,43?;17-,19+,21+,25+,27+,43-;16-,18+,20+,24+,26+,42?;16-,18+,20+,24+,26+,42+;16-,18+,20+,24+,26+,42-/m00000/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 3076.03 g/mol, XLogP of 15.70, 62 rotatable bonds, 15 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167621238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).