(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H21ClN6O4S2 — CID 57030463

IUPAC(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C20H21ClN6O4S2/c1-9(7-32-20-24-10-4-2-3-5-12(10)33-20)23-16-13-17(26-19(21)25-16)27(8-22-13)18-15(30)14(29)11(6-28)31-18/h2-5,8-9,11,14-15,18,28-30H,6-7H2,1H3,(H,23,25,26)/t9?,11-,14?,15?,18-/m1/s1
InChIKeyVFEGXMIJIICQBD-FKILIAMDSA-N
MW509.01 g/mol
LogP2.29
Rot. Bonds7

About (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57030463) has the molecular formula C20H21ClN6O4S2 and a molecular weight of 509.01 g/mol. Its IUPAC name is (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57030463
Molecular FormulaC20H21ClN6O4S2
Molecular Weight509.01 g/mol
Exact Mass508.08
IUPAC Name(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C20H21ClN6O4S2/c1-9(7-32-20-24-10-4-2-3-5-12(10)33-20)23-16-13-17(26-19(21)25-16)27(8-22-13)18-15(30)14(29)11(6-28)31-18/h2-5,8-9,11,14-15,18,28-30H,6-7H2,1H3,(H,23,25,26)/t9?,11-,14?,15?,18-/m1/s1
InChIKeyVFEGXMIJIICQBD-FKILIAMDSA-N
XLogP2.29
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-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)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57134593
(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
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
CID 161451576
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-phenoxyprop-1-ynyl)-6-(propan-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69425822
(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57152125
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-3-methylbut-2-enyl)amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 175881739
(2R,5R)-2-[6-amino-2-(2-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67868540
(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88893459

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (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) is (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VFEGXMIJIICQBD-FKILIAMDSA-N. The full InChI is InChI=1S/C20H21ClN6O4S2/c1-9(7-32-20-24-10-4-2-3-5-12(10)33-20)23-16-13-17(26-19(21)25-16)27(8-22-13)18-15(30)14(29)11(6-28)31-18/h2-5,8-9,11,14-15,18,28-30H,6-7H2,1H3,(H,23,25,26)/t9?,11-,14?,15?,18-/m1/s1.
What are the key properties of (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 509.01 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57030463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).