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

C27H34N6O6S — CID 10231630

IUPACO-[[(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
SMILESO[C@@H]1[C@@H](COC(=S)N[C@H]2CCC[C@@H]2OCc2ccccc2)OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C27H34N6O6S/c34-22-20(13-38-27(40)32-18-7-4-8-19(18)37-11-16-5-2-1-3-6-16)39-26(23(22)35)33-15-30-21-24(28-14-29-25(21)33)31-17-9-10-36-12-17/h1-3,5-6,14-15,17-20,22-23,26,34-35H,4,7-13H2,(H,32,40)(H,28,29,31)/t17-,18+,19+,20-,22-,23-,26?/m1/s1
InChIKeyAUCDFDZQUDBEOK-BWFZDFDASA-N
MW570.67 g/mol
LogP1.68
Rot. Bonds9

About 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

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 (PubChem CID 10231630) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate.

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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate
PubChem CID10231630
Molecular FormulaC27H34N6O6S
Molecular Weight570.67 g/mol
Exact Mass570.23
IUPAC NameO-[[(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
SMILESO[C@@H]1[C@@H](COC(=S)N[C@H]2CCC[C@@H]2OCc2ccccc2)OC(n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C27H34N6O6S/c34-22-20(13-38-27(40)32-18-7-4-8-19(18)37-11-16-5-2-1-3-6-16)39-26(23(22)35)33-15-30-21-24(28-14-29-25(21)33)31-17-9-10-36-12-17/h1-3,5-6,14-15,17-20,22-23,26,34-35H,4,7-13H2,(H,32,40)(H,28,29,31)/t17-,18+,19+,20-,22-,23-,26?/m1/s1
InChIKeyAUCDFDZQUDBEOK-BWFZDFDASA-N
XLogP1.68
TPSA145.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
CID 53467406
(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-[6-[[(2R)-2-[(4-fluorophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58455965
[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
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
(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696674

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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate?
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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate (CID 10231630) is 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.
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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate?
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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate is O[C@@H]1[C@@H](COC(=S)N[C@H]2CCC[C@@H]2OCc2ccccc2)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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate?
The InChIKey is AUCDFDZQUDBEOK-BWFZDFDASA-N. The full InChI is InChI=1S/C27H34N6O6S/c34-22-20(13-38-27(40)32-18-7-4-8-19(18)37-11-16-5-2-1-3-6-16)39-26(23(22)35)33-15-30-21-24(28-14-29-25(21)33)31-17-9-10-36-12-17/h1-3,5-6,14-15,17-20,22-23,26,34-35H,4,7-13H2,(H,32,40)(H,28,29,31)/t17-,18+,19+,20-,22-,23-,26?/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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate?
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 has a molecular weight of 570.67 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamothioate is sourced from PubChem (CID 10231630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).