(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane

C62H75BrCl10F4N18O15P4 — CID 158176505

About (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane

(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane (PubChem CID 158176505) has the molecular formula C62H75BrCl10F4N18O15P4 and a molecular weight of 1946.71 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane
• PubChem CID: 158176505
• Molecular Formula: C62H75BrCl10F4N18O15P4
• Molecular Weight: 1946.71 g/mol
• Exact Mass: 1940.06
• IUPAC Name: (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane
• SMILES: C.C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](F)[C@@H]1C.CC[C@H]1O[C@H](Br)[C@@H](F)[C@@H]1C.Clc1nc(Cl)c2[nH]cnc2n1.O=P(Cl)(Cl)CP(=O)(Cl)Cl.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C18H21ClFN5O8P2.C17H17ClFN5O3.C12H13Cl2FN4O.C7H12BrFO.C5H2Cl2N4.CH2Cl4O2P2.2CH4/c19-18-23-15(21-6-10-4-2-1-3-5-10)13-16(24-18)25(8-22-13)17-12(20)14(26)11(33-17)7-32-35(30,31)9-34(27,28)29;18-17-22-14(20-6-9-4-2-1-3-5-9)12-15(23-17)24(8-21-12)16-11(19)13(26)10(7-25)27-16;1-3-6-5(2)7(15)11(20-6)19-4-16-8-9(13)17-12(14)18-10(8)19;1-3-5-4(2)6(9)7(8)10-5;6-3-2-4(9-1-8-2)11-5(7)10-3;2-8(3,6)1-9(4,5)7;;/h1-5,8,11-12,14,17,26H,6-7,9H2,(H,30,31)(H,21,23,24)(H2,27,28,29);1-5,8,10-11,13,16,25-26H,6-7H2,(H,20,22,23);4-7,11H,3H2,1-2H3;4-7H,3H2,1-2H3;1H,(H,8,9,10,11);1H2;2*1H4/t11-,12+,14-,17-;10-,11+,13-,16-;5-,6-,7+,11-;4-,5-,6+,7+;;;;/m1111..../s1
• InChIKey: FYBGIESOZIRZFU-RSRMZROPSA-N
• XLogP: 16.83
• TPSA: 445.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.71
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane?

The IUPAC name of (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane (CID 158176505) is (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane.

What is the SMILES notation for (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane?

The canonical SMILES for (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane is C.C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](F)[C@@H]1C.CC[C@H]1O[C@H](Br)[C@@H](F)[C@@H]1C.Clc1nc(Cl)c2[nH]cnc2n1.O=P(Cl)(Cl)CP(=O)(Cl)Cl.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane?

The InChIKey is FYBGIESOZIRZFU-RSRMZROPSA-N. The full InChI is InChI=1S/C18H21ClFN5O8P2.C17H17ClFN5O3.C12H13Cl2FN4O.C7H12BrFO.C5H2Cl2N4.CH2Cl4O2P2.2CH4/c19-18-23-15(21-6-10-4-2-1-3-5-10)13-16(24-18)25(8-22-13)17-12(20)14(26)11(33-17)7-32-35(30,31)9-34(27,28)29;18-17-22-14(20-6-9-4-2-1-3-5-9)12-15(23-17)24(8-21-12)16-11(19)13(26)10(7-25)27-16;1-3-6-5(2)7(15)11(20-6)19-4-16-8-9(13)17-12(14)18-10(8)19;1-3-5-4(2)6(9)7(8)10-5;6-3-2-4(9-1-8-2)11-5(7)10-3;2-8(3,6)1-9(4,5)7;;/h1-5,8,11-12,14,17,26H,6-7,9H2,(H,30,31)(H,21,23,24)(H2,27,28,29);1-5,8,10-11,13,16,25-26H,6-7H2,(H,20,22,23);4-7,11H,3H2,1-2H3;4-7H,3H2,1-2H3;1H,(H,8,9,10,11);1H2;2*1H4/t11-,12+,14-,17-;10-,11+,13-,16-;5-,6-,7+,11-;4-,5-,6+,7+;;;;/m1111..../s1.

What are the key properties of (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane?

(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane has a molecular weight of 1946.71 g/mol, XLogP of 16.83, 19 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(dichlorophosphoryl)methane;(2R,3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane;2,6-dichloro-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purine;2,6-dichloro-7H-purine;methane is sourced from PubChem (CID 158176505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).