(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H22ClN5O6S — CID 22877228

IUPAC(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22ClN5O6S/c1-10(8-32(29,30)11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)31-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12-,14-,15-,18-/m1/s1
InChIKeyDCJGMPFPBKAUIA-DPHITLOKSA-N
MW483.93 g/mol
LogP0.37
Rot. Bonds7

About (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 22877228) has the molecular formula C19H22ClN5O6S and a molecular weight of 483.93 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID22877228
Molecular FormulaC19H22ClN5O6S
Molecular Weight483.93 g/mol
Exact Mass483.10
IUPAC Name(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22ClN5O6S/c1-10(8-32(29,30)11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)31-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12-,14-,15-,18-/m1/s1
InChIKeyDCJGMPFPBKAUIA-DPHITLOKSA-N
XLogP0.37
TPSA159.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030463
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
CID 159388438
(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,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57075638
N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide
CID 87794572
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 22877228) is (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C[C@H](CS(=O)(=O)c1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DCJGMPFPBKAUIA-DPHITLOKSA-N. The full InChI is InChI=1S/C19H22ClN5O6S/c1-10(8-32(29,30)11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)31-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 483.93 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 22877228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).