(2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C22H27N5O4S — CID 46876077

IUPAC(2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESCc1cccc(C)c1SC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27N5O4S/c1-12-4-3-5-13(2)19(12)32-9-15-17(28)18(29)22(31-15)27-11-25-16-20(23-10-24-21(16)27)26-14-6-7-30-8-14/h3-5,10-11,14-15,17-18,22,28-29H,6-9H2,1-2H3,(H,23,24,26)/t14?,15-,17-,18-,22?/m1/s1
InChIKeyQBRXGUIUPWSUES-MYFOBWKXSA-N
MW457.56 g/mol
LogP2.06
Rot. Bonds6

About (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46876077) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46876077
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name(2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESCc1cccc(C)c1SC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27N5O4S/c1-12-4-3-5-13(2)19(12)32-9-15-17(28)18(29)22(31-15)27-11-25-16-20(23-10-24-21(16)27)26-14-6-7-30-8-14/h3-5,10-11,14-15,17-18,22,28-29H,6-9H2,1-2H3,(H,23,24,26)/t14?,15-,17-,18-,22?/m1/s1
InChIKeyQBRXGUIUPWSUES-MYFOBWKXSA-N
XLogP2.06
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 46876077) is (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is Cc1cccc(C)c1SC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is QBRXGUIUPWSUES-MYFOBWKXSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-12-4-3-5-13(2)19(12)32-9-15-17(28)18(29)22(31-15)27-11-25-16-20(23-10-24-21(16)27)26-14-6-7-30-8-14/h3-5,10-11,14-15,17-18,22,28-29H,6-9H2,1-2H3,(H,23,24,26)/t14?,15-,17-,18-,22?/m1/s1.
What are the key properties of (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 457.56 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-[(2,6-dimethylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).