(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol

C16H21Cl2N5O3 — CID 42625615

IUPAC(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C16H21Cl2N5O3/c1-16(25)11(24)9(6-17)26-14(16)23-7-19-10-12(20-8-4-2-3-5-8)21-15(18)22-13(10)23/h7-9,11,14,24-25H,2-6H2,1H3,(H,20,21,22)/t9-,11-,14-,16-/m1/s1
InChIKeyGHKVAAPTNWFDFP-ROMFRFKVSA-N
MW402.28 g/mol
LogP2.08
Rot. Bonds4

About (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol (PubChem CID 42625615) has the molecular formula C16H21Cl2N5O3 and a molecular weight of 402.28 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol
PubChem CID42625615
Molecular FormulaC16H21Cl2N5O3
Molecular Weight402.28 g/mol
Exact Mass401.10
IUPAC Name(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C16H21Cl2N5O3/c1-16(25)11(24)9(6-17)26-14(16)23-7-19-10-12(20-8-4-2-3-5-8)21-15(18)22-13(10)23/h7-9,11,14,24-25H,2-6H2,1H3,(H,20,21,22)/t9-,11-,14-,16-/m1/s1
InChIKeyGHKVAAPTNWFDFP-ROMFRFKVSA-N
XLogP2.08
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
[(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium
CID 154993376
(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
CID 22868429
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate
CID 169425948
(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol
CID 46238303
2-chloro-N-cyclopentyl-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-amine
CID 130438293
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol (CID 42625615) is (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21.
What is the InChIKey of (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol?
The InChIKey is GHKVAAPTNWFDFP-ROMFRFKVSA-N. The full InChI is InChI=1S/C16H21Cl2N5O3/c1-16(25)11(24)9(6-17)26-14(16)23-7-19-10-12(20-8-4-2-3-5-8)21-15(18)22-13(10)23/h7-9,11,14,24-25H,2-6H2,1H3,(H,20,21,22)/t9-,11-,14-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol has a molecular weight of 402.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 42625615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).