(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol

C11H14ClN5O3S — CID 91593184

IUPAC(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
SMILESCNc1nc(Cl)nc2c1ncn2[C@H]1S[C@H](CO)C(O)C1O
InChIInChI=1S/C11H14ClN5O3S/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,15,16)/t4-,6?,7?,10+/m1/s1
InChIKeyISMPFRHFTFZTRI-XZTVEXMRSA-N
MW331.79 g/mol
LogP-0.15
Rot. Bonds3

About (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol

(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol (PubChem CID 91593184) has the molecular formula C11H14ClN5O3S and a molecular weight of 331.79 g/mol. Its IUPAC name is (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
PubChem CID91593184
Molecular FormulaC11H14ClN5O3S
Molecular Weight331.79 g/mol
Exact Mass331.05
IUPAC Name(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
SMILESCNc1nc(Cl)nc2c1ncn2[C@H]1S[C@H](CO)C(O)C1O
InChIInChI=1S/C11H14ClN5O3S/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,15,16)/t4-,6?,7?,10+/m1/s1
InChIKeyISMPFRHFTFZTRI-XZTVEXMRSA-N
XLogP-0.15
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 57062723
2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 18968724
(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol
CID 46238303
(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165879
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
(2R,3S,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 155736142
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylthiolane-2-carboxamide
CID 53245158
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol
CID 18446727
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]thiolan-2-yl]methanol
CID 11731295
(2S,3S,4R,5R)-5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxythiolane-2-carboxamide
CID 11663152
(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356332

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol?
The IUPAC name of (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol (CID 91593184) is (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol.
What is the SMILES notation for (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol?
The canonical SMILES for (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol is CNc1nc(Cl)nc2c1ncn2[C@H]1S[C@H](CO)C(O)C1O.
What is the InChIKey of (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol?
The InChIKey is ISMPFRHFTFZTRI-XZTVEXMRSA-N. The full InChI is InChI=1S/C11H14ClN5O3S/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,15,16)/t4-,6?,7?,10+/m1/s1.
What are the key properties of (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol?
(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol has a molecular weight of 331.79 g/mol, XLogP of -0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol is sourced from PubChem (CID 91593184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).