[(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate

C20H28N6O5S — CID 173273535

IUPAC[(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate
SMILESCCCNC(=S)OC[C@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)O1
InChIInChI=1S/C20H28N6O5S/c1-3-5-21-20(32)29-9-14-7-15(30-12(2)27)19(31-14)26-11-24-16-17(22-10-23-18(16)26)25-13-4-6-28-8-13/h10-11,13-15,19H,3-9H2,1-2H3,(H,21,32)(H,22,23,25)/t13-,14-,15-,19-/m1/s1
InChIKeyIVXZTWRRIIQZKA-DEXNDLTESA-N
MW464.55 g/mol
LogP1.55
Rot. Bonds8

About [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate (PubChem CID 173273535) has the molecular formula C20H28N6O5S and a molecular weight of 464.55 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate
PubChem CID173273535
Molecular FormulaC20H28N6O5S
Molecular Weight464.55 g/mol
Exact Mass464.18
IUPAC Name[(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate
SMILESCCCNC(=S)OC[C@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)O1
InChIInChI=1S/C20H28N6O5S/c1-3-5-21-20(32)29-9-14-7-15(30-12(2)27)19(31-14)26-11-24-16-17(22-10-23-18(16)26)25-13-4-6-28-8-13/h10-11,13-15,19H,3-9H2,1-2H3,(H,21,32)(H,22,23,25)/t13-,14-,15-,19-/m1/s1
InChIKeyIVXZTWRRIIQZKA-DEXNDLTESA-N
XLogP1.55
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate 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

ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate
CID 10141539
[(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 91176538
[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 157488141
O-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-propan-2-ylcarbamothioate
CID 20592028
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclobutylcarbamothioate
CID 10204270
O-[[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 59882873
[(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 59069998
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 10162723
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 20592011
1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
CID 70012053
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate (CID 173273535) is [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate is CCCNC(=S)OC[C@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)O1.
What is the InChIKey of [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is IVXZTWRRIIQZKA-DEXNDLTESA-N. The full InChI is InChI=1S/C20H28N6O5S/c1-3-5-21-20(32)29-9-14-7-15(30-12(2)27)19(31-14)26-11-24-16-17(22-10-23-18(16)26)25-13-4-6-28-8-13/h10-11,13-15,19H,3-9H2,1-2H3,(H,21,32)(H,22,23,25)/t13-,14-,15-,19-/m1/s1.
What are the key properties of [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 464.55 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 173273535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).