O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate

C21H30N6O5S — CID 10162723

IUPACO-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
SMILESO[C@@H]1[C@@H](COC(=S)NC2CCCCC2)OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C21H30N6O5S/c28-16-14(9-31-21(33)26-12-4-2-1-3-5-12)32-20(17(16)29)27-11-24-15-18(22-10-23-19(15)27)25-13-6-7-30-8-13/h10-14,16-17,20,28-29H,1-9H2,(H,26,33)(H,22,23,25)/t13-,14-,16-,17-,20?/m1/s1
InChIKeyCSESPDVPHOWLJZ-ZIOSIIRKSA-N
MW478.58 g/mol
LogP0.87
Rot. Bonds6

About O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate

O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate (PubChem CID 10162723) has the molecular formula C21H30N6O5S and a molecular weight of 478.58 g/mol. Its IUPAC name is O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameO-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
PubChem CID10162723
Molecular FormulaC21H30N6O5S
Molecular Weight478.58 g/mol
Exact Mass478.20
IUPAC NameO-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
SMILESO[C@@H]1[C@@H](COC(=S)NC2CCCCC2)OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C21H30N6O5S/c28-16-14(9-31-21(33)26-12-4-2-1-3-5-12)32-20(17(16)29)27-11-24-15-18(22-10-23-19(15)27)25-13-6-7-30-8-13/h10-14,16-17,20,28-29H,1-9H2,(H,26,33)(H,22,23,25)/t13-,14-,16-,17-,20?/m1/s1
InChIKeyCSESPDVPHOWLJZ-ZIOSIIRKSA-N
XLogP0.87
TPSA135.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

O-[[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 59882873
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-[[(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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate
CID 10231630
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate
CID 10141539
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
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
(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 59070007
(2R,3S,4R,5R)-2-[(2-fluorophenoxy)methyl]-5-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 11384911
(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696674
(2R,3R,4R,5R)-2-[(5-methyl-1,2-oxazol-3-yl)oxymethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696720

Frequently Asked Questions

What is the IUPAC name of O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate?
The IUPAC name of 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) is O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate.
What is the SMILES notation for O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate?
The canonical SMILES for O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate is O[C@@H]1[C@@H](COC(=S)NC2CCCCC2)OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O.
What is the InChIKey of O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate?
The InChIKey is CSESPDVPHOWLJZ-ZIOSIIRKSA-N. The full InChI is InChI=1S/C21H30N6O5S/c28-16-14(9-31-21(33)26-12-4-2-1-3-5-12)32-20(17(16)29)27-11-24-15-18(22-10-23-19(15)27)25-13-6-7-30-8-13/h10-14,16-17,20,28-29H,1-9H2,(H,26,33)(H,22,23,25)/t13-,14-,16-,17-,20?/m1/s1.
What are the key properties of O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate?
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate has a molecular weight of 478.58 g/mol, XLogP of 0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate is sourced from PubChem (CID 10162723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).