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

C11H13ClN4O4 — CID 122362415

IUPAC(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
InChIInChI=1S/C11H13ClN4O4/c1-11(19)7(18)5(2-17)20-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-19H,2H2,1H3/t5-,7-,10-,11+/m1/s1
InChIKeyMOMRKSMRPOKFCN-OFBQIVOGSA-N
MW300.70 g/mol
LogP-0.52
Rot. Bonds2

About (2R,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 122362415) has the molecular formula C11H13ClN4O4 and a molecular weight of 300.70 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID122362415
Molecular FormulaC11H13ClN4O4
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC Name(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
InChIInChI=1S/C11H13ClN4O4/c1-11(19)7(18)5(2-17)20-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-19H,2H2,1H3/t5-,7-,10-,11+/m1/s1
InChIKeyMOMRKSMRPOKFCN-OFBQIVOGSA-N
XLogP-0.52
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
(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 (2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 122362415) is (2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (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.
What is the InChIKey of (2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is MOMRKSMRPOKFCN-OFBQIVOGSA-N. The full InChI is InChI=1S/C11H13ClN4O4/c1-11(19)7(18)5(2-17)20-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-19H,2H2,1H3/t5-,7-,10-,11+/m1/s1.
What are the key properties of (2R,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 300.70 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 122362415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).