[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate

C15H19ClFN5O5 — CID 139431168

IUPAC[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C15H19ClFN5O5/c1-6(2)3-25-15(24)26-4-7-10(23)8(17)13(27-7)22-5-19-9-11(18)20-14(16)21-12(9)22/h5-8,10,13,23H,3-4H2,1-2H3,(H2,18,20,21)/t7-,8+,10-,13-/m1/s1
InChIKeyWJHWEMXBAAZCPX-DHWQRIIYSA-N
MW403.80 g/mol
LogP1.47
Rot. Bonds5

About [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate

[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate (PubChem CID 139431168) has the molecular formula C15H19ClFN5O5 and a molecular weight of 403.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
PubChem CID139431168
Molecular FormulaC15H19ClFN5O5
Molecular Weight403.80 g/mol
Exact Mass403.11
IUPAC Name[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C15H19ClFN5O5/c1-6(2)3-25-15(24)26-4-7-10(23)8(17)13(27-7)22-5-19-9-11(18)20-14(16)21-12(9)22/h5-8,10,13,23H,3-4H2,1-2H3,(H2,18,20,21)/t7-,8+,10-,13-/m1/s1
InChIKeyWJHWEMXBAAZCPX-DHWQRIIYSA-N
XLogP1.47
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139431163
ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338175
[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)propanoic acid
CID 167197739
[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
CID 170271574
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-hydroxyphenyl)methyl]propanedioic acid
CID 134327019
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585
[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118550451

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate (CID 139431168) is [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate is CC(C)COC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate?
The InChIKey is WJHWEMXBAAZCPX-DHWQRIIYSA-N. The full InChI is InChI=1S/C15H19ClFN5O5/c1-6(2)3-25-15(24)26-4-7-10(23)8(17)13(27-7)22-5-19-9-11(18)20-14(16)21-12(9)22/h5-8,10,13,23H,3-4H2,1-2H3,(H2,18,20,21)/t7-,8+,10-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate?
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate has a molecular weight of 403.80 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 139431168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).