(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H21ClN6O4 — CID 46875685

IUPAC(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCCc2ccc(Cl)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21ClN6O4/c19-10-3-1-9(2-4-10)5-6-21-18-23-15(20)12-16(24-18)25(8-22-12)17-14(28)13(27)11(7-26)29-17/h1-4,8,11,13-14,17,26-28H,5-7H2,(H3,20,21,23,24)/t11-,13-,14-,17?/m1/s1
InChIKeyYVPSXXUCBKVOIG-IKYDMHQPSA-N
MW420.86 g/mol
LogP0.33
Rot. Bonds6

About (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46875685) has the molecular formula C18H21ClN6O4 and a molecular weight of 420.86 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46875685
Molecular FormulaC18H21ClN6O4
Molecular Weight420.86 g/mol
Exact Mass420.13
IUPAC Name(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCCc2ccc(Cl)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21ClN6O4/c19-10-3-1-9(2-4-10)5-6-21-18-23-15(20)12-16(24-18)25(8-22-12)17-14(28)13(27)11(7-26)29-17/h1-4,8,11,13-14,17,26-28H,5-7H2,(H3,20,21,23,24)/t11-,13-,14-,17?/m1/s1
InChIKeyYVPSXXUCBKVOIG-IKYDMHQPSA-N
XLogP0.33
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043
(3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876406
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876466
(2R,3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10690318
(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-bromothiophen-2-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036616
(2R,5R)-2-[6-amino-2-(2-cyclopentylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030250
(2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 18646146
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46875685) is (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NCCc2ccc(Cl)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YVPSXXUCBKVOIG-IKYDMHQPSA-N. The full InChI is InChI=1S/C18H21ClN6O4/c19-10-3-1-9(2-4-10)5-6-21-18-23-15(20)12-16(24-18)25(8-22-12)17-14(28)13(27)11(7-26)29-17/h1-4,8,11,13-14,17,26-28H,5-7H2,(H3,20,21,23,24)/t11-,13-,14-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 420.86 g/mol, XLogP of 0.33, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46875685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).