O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate

C19H19ClN4O5S — CID 142419840

IUPACO-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
SMILESCOC(=S)Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClN4O5S/c1-28-19(30)23-16-11-6-7-24(17(11)22-8-21-16)18-14(27)13(26)15(29-18)12(25)9-2-4-10(20)5-3-9/h2-8,12-15,18,25-27H,1H3,(H,21,22,23,30)/t12-,13+,14-,15-,18-/m1/s1
InChIKeyRVOGRVPMYZQPHA-KQVLKZGSSA-N
MW450.90 g/mol
LogP1.78
Rot. Bonds4

About O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate

O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate (PubChem CID 142419840) has the molecular formula C19H19ClN4O5S and a molecular weight of 450.90 g/mol. Its IUPAC name is O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
PubChem CID142419840
Molecular FormulaC19H19ClN4O5S
Molecular Weight450.90 g/mol
Exact Mass450.08
IUPAC NameO-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
SMILESCOC(=S)Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClN4O5S/c1-28-19(30)23-16-11-6-7-24(17(11)22-8-21-16)18-14(27)13(26)15(29-18)12(25)9-2-4-10(20)5-3-9/h2-8,12-15,18,25-27H,1H3,(H,21,22,23,30)/t12-,13+,14-,15-,18-/m1/s1
InChIKeyRVOGRVPMYZQPHA-KQVLKZGSSA-N
XLogP1.78
TPSA121.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate with MolForge

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Related Compounds

[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate
CID 135307622
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604
3-[7-[(2R,3R,4S,5R)-5-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,1-dimethylurea
CID 135317186
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
CID 155706335
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307499
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479665
(2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
CID 135307583
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307584
N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide
CID 135318094
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate?
The IUPAC name of O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate (CID 142419840) is O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate.
What is the SMILES notation for O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate?
The canonical SMILES for O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate is COC(=S)Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate?
The InChIKey is RVOGRVPMYZQPHA-KQVLKZGSSA-N. The full InChI is InChI=1S/C19H19ClN4O5S/c1-28-19(30)23-16-11-6-7-24(17(11)22-8-21-16)18-14(27)13(26)15(29-18)12(25)9-2-4-10(20)5-3-9/h2-8,12-15,18,25-27H,1H3,(H,21,22,23,30)/t12-,13+,14-,15-,18-/m1/s1.
What are the key properties of O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate?
O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate has a molecular weight of 450.90 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate is sourced from PubChem (CID 142419840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).