tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate

C23H27ClFN5O4 — CID 134338216

IUPACtert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate
SMILESC[C@H]1[C@H](F)[C@H](n2cnc3c(N(Cc4ccccc4)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1CO
InChIInChI=1S/C23H27ClFN5O4/c1-13-15(11-31)33-20(16(13)25)30-12-26-17-18(27-21(24)28-19(17)30)29(22(32)34-23(2,3)4)10-14-8-6-5-7-9-14/h5-9,12-13,15-16,20,31H,10-11H2,1-4H3/t13-,15-,16+,20-/m1/s1
InChIKeySMEYSBTVPINCCD-BCEDRHLLSA-N
MW491.95 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate

tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate (PubChem CID 134338216) has the molecular formula C23H27ClFN5O4 and a molecular weight of 491.95 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate
PubChem CID134338216
Molecular FormulaC23H27ClFN5O4
Molecular Weight491.95 g/mol
Exact Mass491.17
IUPAC Nametert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate
SMILESC[C@H]1[C@H](F)[C@H](n2cnc3c(N(Cc4ccccc4)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1CO
InChIInChI=1S/C23H27ClFN5O4/c1-13-15(11-31)33-20(16(13)25)30-12-26-17-18(27-21(24)28-19(17)30)29(22(32)34-23(2,3)4)10-14-8-6-5-7-9-14/h5-9,12-13,15-16,20,31H,10-11H2,1-4H3/t13-,15-,16+,20-/m1/s1
InChIKeySMEYSBTVPINCCD-BCEDRHLLSA-N
XLogP4.29
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate
CID 142389063
[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
CID 135156838
2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetic acid
CID 134338224
tert-butyl N-[9-[(2R,3R,4S,5S)-3-azido-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-chloropurin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134338156
tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134338223
ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338148
ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 134338208
tert-butyl N-[2-chloro-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135194334
diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
CID 134326671
tert-butyl N-[9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-chloropurin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140883794
(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate
CID 159011783
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(hydroxymethyl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 157192262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate (CID 134338216) is tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate is C[C@H]1[C@H](F)[C@H](n2cnc3c(N(Cc4ccccc4)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1CO.
What is the InChIKey of tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate?
The InChIKey is SMEYSBTVPINCCD-BCEDRHLLSA-N. The full InChI is InChI=1S/C23H27ClFN5O4/c1-13-15(11-31)33-20(16(13)25)30-12-26-17-18(27-21(24)28-19(17)30)29(22(32)34-23(2,3)4)10-14-8-6-5-7-9-14/h5-9,12-13,15-16,20,31H,10-11H2,1-4H3/t13-,15-,16+,20-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate?
tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 491.95 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 134338216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).