4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide

C12H15N5O5S — CID 10020183

IUPAC4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H15N5O5S/c13-9-6-4(10(14)23)1-17(11(6)16-3-15-9)22-12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,23)(H2,13,15,16)/t5-,7-,8-,12+/m1/s1
InChIKeyNHAOUUXRWCNIMZ-BOVONTJDSA-N
MW341.35 g/mol
LogP-2.48
Rot. Bonds4

About 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide

4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 10020183) has the molecular formula C12H15N5O5S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID10020183
Molecular FormulaC12H15N5O5S
Molecular Weight341.35 g/mol
Exact Mass341.08
IUPAC Name4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H15N5O5S/c13-9-6-4(10(14)23)1-17(11(6)16-3-15-9)22-12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,23)(H2,13,15,16)/t5-,7-,8-,12+/m1/s1
InChIKeyNHAOUUXRWCNIMZ-BOVONTJDSA-N
XLogP-2.48
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 68903185
N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 175677675
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioamide
CID 54443882
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 58645414
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 10020183) is 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide is NC(=S)c1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is NHAOUUXRWCNIMZ-BOVONTJDSA-N. The full InChI is InChI=1S/C12H15N5O5S/c13-9-6-4(10(14)23)1-17(11(6)16-3-15-9)22-12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,23)(H2,13,15,16)/t5-,7-,8-,12+/m1/s1.
What are the key properties of 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 341.35 g/mol, XLogP of -2.48, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 10020183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).