(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C22H26Cl2N8O8 — CID 162030901

IUPAC(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(Cl)ncnc21.C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/2C11H13ClN4O4/c2*1-11(19)7(18)5(2-17)20-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h2*3-5,7,10,17-19H,2H2,1H3/t5-,7-,10+,11+;5-,7-,10-,11+/m11/s1
InChIKeyYVZZAPDMRUKHRI-ISGXXAQBSA-N
MW601.40 g/mol
LogP-1.04
Rot. Bonds4

About (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 162030901) has the molecular formula C22H26Cl2N8O8 and a molecular weight of 601.40 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID162030901
Molecular FormulaC22H26Cl2N8O8
Molecular Weight601.40 g/mol
Exact Mass600.13
IUPAC Name(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(Cl)ncnc21.C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/2C11H13ClN4O4/c2*1-11(19)7(18)5(2-17)20-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h2*3-5,7,10,17-19H,2H2,1H3/t5-,7-,10+,11+;5-,7-,10-,11+/m11/s1
InChIKeyYVZZAPDMRUKHRI-ISGXXAQBSA-N
XLogP-1.04
TPSA227.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.40
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 58691067
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
CID 46877246
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-morpholin-4-ylpurin-9-yl)oxolane-3,4-diol
CID 5273495
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
(2R,3R,4R,5R)-2-[6-[bis(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273504
(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol
CID 46877227
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide
CID 59563108
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(propoxyamino)purin-9-yl]oxolane-3,4-diol
CID 87668297

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 162030901) is (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(Cl)ncnc21.C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21.
What is the InChIKey of (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is YVZZAPDMRUKHRI-ISGXXAQBSA-N. The full InChI is InChI=1S/2C11H13ClN4O4/c2*1-11(19)7(18)5(2-17)20-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h2*3-5,7,10,17-19H,2H2,1H3/t5-,7-,10+,11+;5-,7-,10-,11+/m11/s1.
What are the key properties of (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 601.40 g/mol, XLogP of -1.04, 4 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 162030901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).