[(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine

C33H38Cl3F2N9O4 — CID 157400556

IUPAC[(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine
SMILESCC1(CO)[C@@H](CO)O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](F)C1(C)CC
InChIInChI=1S/C19H21ClFN5O3.C14H17Cl2FN4O/c1-19(9-28)12(8-27)29-17(14(19)21)26-10-23-13-15(24-18(20)25-16(13)26)22-7-11-5-3-2-4-6-11;1-4-7-14(3,5-2)9(17)12(22-7)21-6-18-8-10(15)19-13(16)20-11(8)21/h2-6,10,12,14,17,27-28H,7-9H2,1H3,(H,22,24,25);6-7,9,12H,4-5H2,1-3H3/t12-,14+,17-,19?;7-,9+,12-,14?/m11/s1
InChIKeyBNCJUWHEFNFLAH-GUFGZAGDSA-N
MW769.08 g/mol
LogP6.51
Rot. Bonds9

About [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine

[(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine (PubChem CID 157400556) has the molecular formula C33H38Cl3F2N9O4 and a molecular weight of 769.08 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine.

Molecular Properties

Compound Name[(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine
PubChem CID157400556
Molecular FormulaC33H38Cl3F2N9O4
Molecular Weight769.08 g/mol
Exact Mass767.21
IUPAC Name[(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine
SMILESCC1(CO)[C@@H](CO)O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](F)C1(C)CC
InChIInChI=1S/C19H21ClFN5O3.C14H17Cl2FN4O/c1-19(9-28)12(8-27)29-17(14(19)21)26-10-23-13-15(24-18(20)25-16(13)26)22-7-11-5-3-2-4-6-11;1-4-7-14(3,5-2)9(17)12(22-7)21-6-18-8-10(15)19-13(16)20-11(8)21/h2-6,10,12,14,17,27-28H,7-9H2,1H3,(H,22,24,25);6-7,9,12H,4-5H2,1-3H3/t12-,14+,17-,19?;7-,9+,12-,14?/m11/s1
InChIKeyBNCJUWHEFNFLAH-GUFGZAGDSA-N
XLogP6.51
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.08
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine with MolForge

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Related Compounds

[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348928
[(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348921
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 158909426
[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea
CID 90800194
propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 161386346
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146276554
[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate
CID 167153298
2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146282665

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine?
The IUPAC name of [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine (CID 157400556) is [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine.
What is the SMILES notation for [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine?
The canonical SMILES for [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine is CC1(CO)[C@@H](CO)O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]1F.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](F)C1(C)CC.
What is the InChIKey of [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine?
The InChIKey is BNCJUWHEFNFLAH-GUFGZAGDSA-N. The full InChI is InChI=1S/C19H21ClFN5O3.C14H17Cl2FN4O/c1-19(9-28)12(8-27)29-17(14(19)21)26-10-23-13-15(24-18(20)25-16(13)26)22-7-11-5-3-2-4-6-11;1-4-7-14(3,5-2)9(17)12(22-7)21-6-18-8-10(15)19-13(16)20-11(8)21/h2-6,10,12,14,17,27-28H,7-9H2,1H3,(H,22,24,25);6-7,9,12H,4-5H2,1-3H3/t12-,14+,17-,19?;7-,9+,12-,14?/m11/s1.
What are the key properties of [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine?
[(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine has a molecular weight of 769.08 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine is sourced from PubChem (CID 157400556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).