[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate

C25H23ClFN7O5 — CID 169299280

IUPAC[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate
SMILESC[C@@]1(F)[C@H](OC(=O)Nc2ccccc2)[C@@H](COC(=O)Nc2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C25H23ClFN7O5/c1-25(27)18(39-24(36)31-15-10-6-3-7-11-15)16(12-37-23(35)30-14-8-4-2-5-9-14)38-21(25)34-13-29-17-19(26)32-22(28)33-20(17)34/h2-11,13,16,18,21H,12H2,1H3,(H,30,35)(H,31,36)(H2,28,32,33)/t16-,18-,21-,25-/m1/s1
InChIKeyISJCVVWVBGTLTN-XLNLZHHQSA-N
MW555.95 g/mol
LogP4.55
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate

[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate (PubChem CID 169299280) has the molecular formula C25H23ClFN7O5 and a molecular weight of 555.95 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate
PubChem CID169299280
Molecular FormulaC25H23ClFN7O5
Molecular Weight555.95 g/mol
Exact Mass555.14
IUPAC Name[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate
SMILESC[C@@]1(F)[C@H](OC(=O)Nc2ccccc2)[C@@H](COC(=O)Nc2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C25H23ClFN7O5/c1-25(27)18(39-24(36)31-15-10-6-3-7-11-15)16(12-37-23(35)30-14-8-4-2-5-9-14)38-21(25)34-13-29-17-19(26)32-22(28)33-20(17)34/h2-11,13,16,18,21H,12H2,1H3,(H,30,35)(H,31,36)(H2,28,32,33)/t16-,18-,21-,25-/m1/s1
InChIKeyISJCVVWVBGTLTN-XLNLZHHQSA-N
XLogP4.55
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.95
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 175408390
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 141468512
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride
CID 11330726
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
CID 166531568
[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 58981367
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
CID 118054036

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate (CID 169299280) is [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate is C[C@@]1(F)[C@H](OC(=O)Nc2ccccc2)[C@@H](COC(=O)Nc2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate?
The InChIKey is ISJCVVWVBGTLTN-XLNLZHHQSA-N. The full InChI is InChI=1S/C25H23ClFN7O5/c1-25(27)18(39-24(36)31-15-10-6-3-7-11-15)16(12-37-23(35)30-14-8-4-2-5-9-14)38-21(25)34-13-29-17-19(26)32-22(28)33-20(17)34/h2-11,13,16,18,21H,12H2,1H3,(H,30,35)(H,31,36)(H2,28,32,33)/t16-,18-,21-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate?
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate has a molecular weight of 555.95 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 169299280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).