(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol

C17H24ClN5O4 — CID 23543206

IUPAC(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol
SMILESCCOC(C1CCCC1)[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H24ClN5O4/c1-2-26-12(8-5-3-4-6-8)13-10(24)11(25)16(27-13)23-7-20-9-14(19)21-17(18)22-15(9)23/h7-8,10-13,16,24-25H,2-6H2,1H3,(H2,19,21,22)/t10-,11+,12?,13-,16+/m0/s1
InChIKeyMUOLMZAEJMGCBW-IARCWEKQSA-N
MW397.86 g/mol
LogP1.28
Rot. Bonds5

About (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol (PubChem CID 23543206) has the molecular formula C17H24ClN5O4 and a molecular weight of 397.86 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol
PubChem CID23543206
Molecular FormulaC17H24ClN5O4
Molecular Weight397.86 g/mol
Exact Mass397.15
IUPAC Name(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol
SMILESCCOC(C1CCCC1)[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H24ClN5O4/c1-2-26-12(8-5-3-4-6-8)13-10(24)11(25)16(27-13)23-7-20-9-14(19)21-17(18)22-15(9)23/h7-8,10-13,16,24-25H,2-6H2,1H3,(H2,19,21,22)/t10-,11+,12?,13-,16+/m0/s1
InChIKeyMUOLMZAEJMGCBW-IARCWEKQSA-N
XLogP1.28
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 59789638

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol (CID 23543206) is (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol is CCOC(C1CCCC1)[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol?
The InChIKey is MUOLMZAEJMGCBW-IARCWEKQSA-N. The full InChI is InChI=1S/C17H24ClN5O4/c1-2-26-12(8-5-3-4-6-8)13-10(24)11(25)16(27-13)23-7-20-9-14(19)21-17(18)22-15(9)23/h7-8,10-13,16,24-25H,2-6H2,1H3,(H2,19,21,22)/t10-,11+,12?,13-,16+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol has a molecular weight of 397.86 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-[cyclopentyl(ethoxy)methyl]oxolane-3,4-diol is sourced from PubChem (CID 23543206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).