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

C20H22ClN5O5 — CID 46875602

IUPAC(2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](COc2ccccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C20H22ClN5O5/c21-12-3-1-2-4-13(12)30-8-14-16(27)17(28)20(31-14)26-10-24-15-18(22-9-23-19(15)26)25-11-5-6-29-7-11/h1-4,9-11,14,16-17,20,27-28H,5-8H2,(H,22,23,25)/t11?,14-,16-,17-,20?/m1/s1
InChIKeyPTJYRQWMLNHQJP-AASSVHAZSA-N
MW447.88 g/mol
LogP1.38
Rot. Bonds6

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

(2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46875602) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 g/mol. Its IUPAC name is (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46875602
Molecular FormulaC20H22ClN5O5
Molecular Weight447.88 g/mol
Exact Mass447.13
IUPAC Name(2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](COc2ccccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C20H22ClN5O5/c21-12-3-1-2-4-13(12)30-8-14-16(27)17(28)20(31-14)26-10-24-15-18(22-9-23-19(15)26)25-11-5-6-29-7-11/h1-4,9-11,14,16-17,20,27-28H,5-8H2,(H,22,23,25)/t11?,14-,16-,17-,20?/m1/s1
InChIKeyPTJYRQWMLNHQJP-AASSVHAZSA-N
XLogP1.38
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 46875602) is (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@@H](COc2ccccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is PTJYRQWMLNHQJP-AASSVHAZSA-N. The full InChI is InChI=1S/C20H22ClN5O5/c21-12-3-1-2-4-13(12)30-8-14-16(27)17(28)20(31-14)26-10-24-15-18(22-9-23-19(15)26)25-11-5-6-29-7-11/h1-4,9-11,14,16-17,20,27-28H,5-8H2,(H,22,23,25)/t11?,14-,16-,17-,20?/m1/s1.
What are the key properties of (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 447.88 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[(2-chlorophenoxy)methyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46875602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).