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

C21H25N5O4S — CID 46876092

IUPAC(2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESCc1ccccc1SC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25N5O4S/c1-12-4-2-3-5-15(12)31-9-14-17(27)18(28)21(30-14)26-11-24-16-19(22-10-23-20(16)26)25-13-6-7-29-8-13/h2-5,10-11,13-14,17-18,21,27-28H,6-9H2,1H3,(H,22,23,25)/t13?,14-,17-,18-,21?/m1/s1
InChIKeyONRJXNKUWBFJQE-AJLQVLIESA-N
MW443.53 g/mol
LogP1.75
Rot. Bonds6

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

(2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46876092) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46876092
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name(2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESCc1ccccc1SC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25N5O4S/c1-12-4-2-3-5-15(12)31-9-14-17(27)18(28)21(30-14)26-11-24-16-19(22-10-23-20(16)26)25-13-6-7-29-8-13/h2-5,10-11,13-14,17-18,21,27-28H,6-9H2,1H3,(H,22,23,25)/t13?,14-,17-,18-,21?/m1/s1
InChIKeyONRJXNKUWBFJQE-AJLQVLIESA-N
XLogP1.75
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.75
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-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 46876092) is (2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is Cc1ccccc1SC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is ONRJXNKUWBFJQE-AJLQVLIESA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-12-4-2-3-5-15(12)31-9-14-17(27)18(28)21(30-14)26-11-24-16-19(22-10-23-20(16)26)25-13-6-7-29-8-13/h2-5,10-11,13-14,17-18,21,27-28H,6-9H2,1H3,(H,22,23,25)/t13?,14-,17-,18-,21?/m1/s1.
What are the key properties of (2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R)-2-[(2-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 443.53 g/mol, XLogP of 1.75, 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-methylphenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).