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

C20H27ClFN5O6 — CID 135194334

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F
InChIInChI=1S/C20H27ClFN5O6/c1-19(2,3)32-17(29)27(18(30)33-20(4,5)6)14-12-13(24-16(21)25-14)26(9-23-12)15-11(22)7-10(8-28)31-15/h9-11,15,28H,7-8H2,1-6H3/t10-,11-,15+/m0/s1
InChIKeyZOTCIDRTJZKFNQ-ZIBATOQPSA-N
MW487.92 g/mol
LogP3.77
Rot. Bonds3

About 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

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 (PubChem CID 135194334) has the molecular formula C20H27ClFN5O6 and a molecular weight of 487.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135194334
Molecular FormulaC20H27ClFN5O6
Molecular Weight487.92 g/mol
Exact Mass487.16
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F
InChIInChI=1S/C20H27ClFN5O6/c1-19(2,3)32-17(29)27(18(30)33-20(4,5)6)14-12-13(24-16(21)25-14)26(9-23-12)15-11(22)7-10(8-28)31-15/h9-11,15,28H,7-8H2,1-6H3/t10-,11-,15+/m0/s1
InChIKeyZOTCIDRTJZKFNQ-ZIBATOQPSA-N
XLogP3.77
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(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
tert-butyl N-benzyl-N-[9-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurin-6-yl]carbamate
CID 142389063
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
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-[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
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
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
2-chloro-9-[(3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 144762805
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,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
CID 118478703
CID 118478703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is ZOTCIDRTJZKFNQ-ZIBATOQPSA-N. The full InChI is InChI=1S/C20H27ClFN5O6/c1-19(2,3)32-17(29)27(18(30)33-20(4,5)6)14-12-13(24-16(21)25-14)26(9-23-12)15-11(22)7-10(8-28)31-15/h9-11,15,28H,7-8H2,1-6H3/t10-,11-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.92 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135194334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).