[(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine

C83H94Cl10F3N17O23P4 — CID 158442314

About [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine

[(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine (PubChem CID 158442314) has the molecular formula C83H94Cl10F3N17O23P4 and a molecular weight of 2233.18 g/mol. Its IUPAC name is [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine.

Molecular Properties

• Compound Name: [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine
• PubChem CID: 158442314
• Molecular Formula: C83H94Cl10F3N17O23P4
• Molecular Weight: 2233.18 g/mol
• Exact Mass: 2227.25
• IUPAC Name: [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine
• SMILES: CC[C@H]1OC(OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.C[C@H](N)c1ccccc1F.C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1F.C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F.Clc1nc(Cl)c2cc[nH]c2n1.O=P(Cl)(Cl)CP(=O)(Cl)Cl
• InChI: InChI=1S/C19H23ClFN5O9P2.C18H19ClFN5O4.C16H20O5.C15H17Cl2N3O3.C8H10FN.C6H3Cl2N3.CH2Cl4O2P2/c1-9(10-4-2-3-5-11(10)21)23-16-13-17(25-19(20)24-16)26(7-22-13)18-15(28)14(27)12(35-18)6-34-37(32,33)8-36(29,30)31;1-8(9-4-2-3-5-10(9)20)22-15-12-16(24-18(19)23-15)25(7-21-12)17-14(28)13(27)11(6-26)29-17;1-4-13-10(2)14(19-11(3)17)16(20-13)21-15(18)12-8-6-5-7-9-12;1-4-10-7(2)11(22-8(3)21)14(23-10)20-6-5-9-12(16)18-15(17)19-13(9)20;1-6(10)7-4-2-3-5-8(7)9;7-4-3-1-2-9-5(3)11-6(8)10-4;2-8(3,6)1-9(4,5)7/h2-5,7,9,12,14-15,18,27-28H,6,8H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31);2-5,7-8,11,13-14,17,26-28H,6H2,1H3,(H,22,23,24);5-10,13-14,16H,4H2,1-3H3;5-7,10-11,14H,4H2,1-3H3;2-6H,10H2,1H3;1-2H,(H,9,10,11);1H2/t9-,12+,14+,15+,18+;8-,11+,13+,14+,17+;10-,13-,14-,16?;7-,10-,11-,14-;6-;;/m00110../s1
• InChIKey: HCYWYLDWWAOWJF-MEQSNHMBSA-N
• XLogP: 17.71
• TPSA: 564.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.18
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine?

The IUPAC name of [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine (CID 158442314) is [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine.

What is the SMILES notation for [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine?

The canonical SMILES for [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine is CC[C@H]1OC(OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.C[C@H](N)c1ccccc1F.C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1F.C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F.Clc1nc(Cl)c2cc[nH]c2n1.O=P(Cl)(Cl)CP(=O)(Cl)Cl.

What is the InChIKey of [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine?

The InChIKey is HCYWYLDWWAOWJF-MEQSNHMBSA-N. The full InChI is InChI=1S/C19H23ClFN5O9P2.C18H19ClFN5O4.C16H20O5.C15H17Cl2N3O3.C8H10FN.C6H3Cl2N3.CH2Cl4O2P2/c1-9(10-4-2-3-5-11(10)21)23-16-13-17(25-19(20)24-16)26(7-22-13)18-15(28)14(27)12(35-18)6-34-37(32,33)8-36(29,30)31;1-8(9-4-2-3-5-10(9)20)22-15-12-16(24-18(19)23-15)25(7-21-12)17-14(28)13(27)11(6-26)29-17;1-4-13-10(2)14(19-11(3)17)16(20-13)21-15(18)12-8-6-5-7-9-12;1-4-10-7(2)11(22-8(3)21)14(23-10)20-6-5-9-12(16)18-15(17)19-13(9)20;1-6(10)7-4-2-3-5-8(7)9;7-4-3-1-2-9-5(3)11-6(8)10-4;2-8(3,6)1-9(4,5)7/h2-5,7,9,12,14-15,18,27-28H,6,8H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31);2-5,7-8,11,13-14,17,26-28H,6H2,1H3,(H,22,23,24);5-10,13-14,16H,4H2,1-3H3;5-7,10-11,14H,4H2,1-3H3;2-6H,10H2,1H3;1-2H,(H,9,10,11);1H2/t9-,12+,14+,15+,18+;8-,11+,13+,14+,17+;10-,13-,14-,16?;7-,10-,11-,14-;6-;;/m00110../s1.

What are the key properties of [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine?

[(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine has a molecular weight of 2233.18 g/mol, XLogP of 17.71, 24 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl] benzoate;bis(dichlorophosphoryl)methane;[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(2R,3R,4S,5R)-2-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(1S)-1-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 158442314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).