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

C20H21F2N5O4S — CID 59991900

IUPAC(2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CSc2ccc(F)cc2F)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21
InChIInChI=1S/C20H21F2N5O4S/c21-10-1-2-14(12(22)5-10)32-7-13-16(28)17(29)20(31-13)27-9-25-15-18(23-8-24-19(15)27)26-11-3-4-30-6-11/h1-2,5,8-9,11,13,16-17,20,28-29H,3-4,6-7H2,(H,23,24,26)/t11?,13-,16-,17-,20-/m1/s1
InChIKeyGJLUJCRJDFVKER-OFGIKRIPSA-N
MW465.48 g/mol
LogP1.72
Rot. Bonds6

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

(2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 59991900) has the molecular formula C20H21F2N5O4S and a molecular weight of 465.48 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID59991900
Molecular FormulaC20H21F2N5O4S
Molecular Weight465.48 g/mol
Exact Mass465.13
IUPAC Name(2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CSc2ccc(F)cc2F)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21
InChIInChI=1S/C20H21F2N5O4S/c21-10-1-2-14(12(22)5-10)32-7-13-16(28)17(29)20(31-13)27-9-25-15-18(23-8-24-19(15)27)26-11-3-4-30-6-11/h1-2,5,8-9,11,13,16-17,20,28-29H,3-4,6-7H2,(H,23,24,26)/t11?,13-,16-,17-,20-/m1/s1
InChIKeyGJLUJCRJDFVKER-OFGIKRIPSA-N
XLogP1.72
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 59991900) is (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CSc2ccc(F)cc2F)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21.
What is the InChIKey of (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is GJLUJCRJDFVKER-OFGIKRIPSA-N. The full InChI is InChI=1S/C20H21F2N5O4S/c21-10-1-2-14(12(22)5-10)32-7-13-16(28)17(29)20(31-13)27-9-25-15-18(23-8-24-19(15)27)26-11-3-4-30-6-11/h1-2,5,8-9,11,13,16-17,20,28-29H,3-4,6-7H2,(H,23,24,26)/t11?,13-,16-,17-,20-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 465.48 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 59991900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).