8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine

C20H31N7O4S — CID 142838982

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine
SMILESCOC[C@@H]1O[C@@H](N2C(Sc3nc4ccccc4[nH]3)NC3C(N)NCNC32)C(OC)C1OC
InChIInChI=1S/C20H31N7O4S/c1-28-8-12-14(29-2)15(30-3)18(31-12)27-17-13(16(21)22-9-23-17)26-20(27)32-19-24-10-6-4-5-7-11(10)25-19/h4-7,12-18,20,22-23,26H,8-9,21H2,1-3H3,(H,24,25)/t12-,13?,14?,15?,16?,17?,18+,20?/m0/s1
InChIKeyYHRDMIHLVPHNQK-CKVIOMHBSA-N
MW465.58 g/mol
LogP-0.63
Rot. Bonds7

About 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine

8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine (PubChem CID 142838982) has the molecular formula C20H31N7O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine
PubChem CID142838982
Molecular FormulaC20H31N7O4S
Molecular Weight465.58 g/mol
Exact Mass465.22
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine
SMILESCOC[C@@H]1O[C@@H](N2C(Sc3nc4ccccc4[nH]3)NC3C(N)NCNC32)C(OC)C1OC
InChIInChI=1S/C20H31N7O4S/c1-28-8-12-14(29-2)15(30-3)18(31-12)27-17-13(16(21)22-9-23-17)26-20(27)32-19-24-10-6-4-5-7-11(10)25-19/h4-7,12-18,20,22-23,26H,8-9,21H2,1-3H3,(H,24,25)/t12-,13?,14?,15?,16?,17?,18+,20?/m0/s1
InChIKeyYHRDMIHLVPHNQK-CKVIOMHBSA-N
XLogP-0.63
TPSA130.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine with MolForge

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Related Compounds

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2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
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1H-benzimidazol-2-yl thiohypoiodite
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9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium
CID 162001492
2-[4-(methoxymethyl)piperidin-1-yl]-1H-benzimidazole
CID 133410263
[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate
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2-(1H-benzimidazol-2-ylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
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(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(1H-benzimidazol-2-ylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine (CID 142838982) is 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine is COC[C@@H]1O[C@@H](N2C(Sc3nc4ccccc4[nH]3)NC3C(N)NCNC32)C(OC)C1OC.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine?
The InChIKey is YHRDMIHLVPHNQK-CKVIOMHBSA-N. The full InChI is InChI=1S/C20H31N7O4S/c1-28-8-12-14(29-2)15(30-3)18(31-12)27-17-13(16(21)22-9-23-17)26-20(27)32-19-24-10-6-4-5-7-11(10)25-19/h4-7,12-18,20,22-23,26H,8-9,21H2,1-3H3,(H,24,25)/t12-,13?,14?,15?,16?,17?,18+,20?/m0/s1.
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine?
8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine has a molecular weight of 465.58 g/mol, XLogP of -0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfanyl)-9-[(2R,5S)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-1,2,3,4,5,6,7,8-octahydropurin-6-amine is sourced from PubChem (CID 142838982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).