O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate

C22H24N6O7S2 — CID 88615164

IUPACO-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1OC(=S)N1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C22H24N6O7S2/c29-10-14-16(30)17(35-22(36)27-6-8-37(32,33)9-7-27)21(34-14)28-12-25-15-18(23-11-24-19(15)28)26-20(31)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,21,29-30H,6-10H2,(H,23,24,26,31)/t14-,16?,17+,21-/m1/s1
InChIKeyCEPHSBSFECQPBD-SCSFDUGFSA-N
MW548.60 g/mol
LogP-0.27
Rot. Bonds5

About O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate

O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate (PubChem CID 88615164) has the molecular formula C22H24N6O7S2 and a molecular weight of 548.60 g/mol. Its IUPAC name is O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate.

Molecular Properties

Compound NameO-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
PubChem CID88615164
Molecular FormulaC22H24N6O7S2
Molecular Weight548.60 g/mol
Exact Mass548.11
IUPAC NameO-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1OC(=S)N1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C22H24N6O7S2/c29-10-14-16(30)17(35-22(36)27-6-8-37(32,33)9-7-27)21(34-14)28-12-25-15-18(23-11-24-19(15)28)26-20(31)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,21,29-30H,6-10H2,(H,23,24,26,31)/t14-,16?,17+,21-/m1/s1
InChIKeyCEPHSBSFECQPBD-SCSFDUGFSA-N
XLogP-0.27
TPSA169.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 127260547
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
CID 11047891
N-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 10840554

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate?
The IUPAC name of O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate (CID 88615164) is O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate.
What is the SMILES notation for O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate?
The canonical SMILES for O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1OC(=S)N1CCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate?
The InChIKey is CEPHSBSFECQPBD-SCSFDUGFSA-N. The full InChI is InChI=1S/C22H24N6O7S2/c29-10-14-16(30)17(35-22(36)27-6-8-37(32,33)9-7-27)21(34-14)28-12-25-15-18(23-11-24-19(15)28)26-20(31)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,21,29-30H,6-10H2,(H,23,24,26,31)/t14-,16?,17+,21-/m1/s1.
What are the key properties of O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate?
O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate has a molecular weight of 548.60 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate is sourced from PubChem (CID 88615164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).