methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate

C22H25N5O6S — CID 59991897

IUPACmethyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SC[C@H]1O[C@@H](n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25N5O6S/c1-31-22(30)13-4-2-3-5-15(13)34-9-14-17(28)18(29)21(33-14)27-11-25-16-19(23-10-24-20(16)27)26-12-6-7-32-8-12/h2-5,10-12,14,17-18,21,28-29H,6-9H2,1H3,(H,23,24,26)/t12?,14-,17-,18-,21-/m1/s1
InChIKeyPLBAATVVPYFKGA-KAPIKGNXSA-N
MW487.54 g/mol
LogP1.23
Rot. Bonds7

About methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate

methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 59991897) has the molecular formula C22H25N5O6S and a molecular weight of 487.54 g/mol. Its IUPAC name is methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID59991897
Molecular FormulaC22H25N5O6S
Molecular Weight487.54 g/mol
Exact Mass487.15
IUPAC Namemethyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SC[C@H]1O[C@@H](n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25N5O6S/c1-31-22(30)13-4-2-3-5-15(13)34-9-14-17(28)18(29)21(33-14)27-11-25-16-19(23-10-24-20(16)27)26-12-6-7-32-8-12/h2-5,10-12,14,17-18,21,28-29H,6-9H2,1H3,(H,23,24,26)/t12?,14-,17-,18-,21-/m1/s1
InChIKeyPLBAATVVPYFKGA-KAPIKGNXSA-N
XLogP1.23
TPSA140.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

5'-(Sulfonylbenzoyl)adenosine
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methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]sulfanylmethyl]benzoate
CID 3009575
4-{2-[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-benzoic acid tert-butyl ester
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5'-S-(3-carboxyphenyl)-5'-thio-Adenosine
CID 60074519
4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide
CID 155694834
methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methylsulfanyl]benzoate
CID 44451113
2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(3-phenylpropylamino)-9H-purin-9-yl)-tetrahydrofuran-2-yl)methylthio)butanoic acid
CID 45267973
2-amino-4-(((2S,3S,4R,5R)-5-(6-(benzylamino)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methylthio)butanoic acid
CID 45273102
(2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876077
(2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876092
4-[2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylethyl]benzoic acid
CID 70696572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate (CID 59991897) is methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate is COC(=O)c1ccccc1SC[C@H]1O[C@@H](n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is PLBAATVVPYFKGA-KAPIKGNXSA-N. The full InChI is InChI=1S/C22H25N5O6S/c1-31-22(30)13-4-2-3-5-15(13)34-9-14-17(28)18(29)21(33-14)27-11-25-16-19(23-10-24-20(16)27)26-12-6-7-32-8-12/h2-5,10-12,14,17-18,21,28-29H,6-9H2,1H3,(H,23,24,26)/t12?,14-,17-,18-,21-/m1/s1.
What are the key properties of methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate?
methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 487.54 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 59991897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).