(2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C14H18ClN5O5 — CID 20592013

IUPAC(2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H18ClN5O5/c15-14-18-11(17-6-1-2-24-4-6)8-12(19-14)20(5-16-8)13-10(23)9(22)7(3-21)25-13/h5-7,9-10,13,21-23H,1-4H2,(H,17,18,19)/t6-,7-,9-,10-,13-/m1/s1
InChIKeyXEAJNSCYKKKRRS-KWGHVAAJSA-N
MW371.78 g/mol
LogP-0.71
Rot. Bonds4

About (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 20592013) has the molecular formula C14H18ClN5O5 and a molecular weight of 371.78 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID20592013
Molecular FormulaC14H18ClN5O5
Molecular Weight371.78 g/mol
Exact Mass371.10
IUPAC Name(2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H18ClN5O5/c15-14-18-11(17-6-1-2-24-4-6)8-12(19-14)20(5-16-8)13-10(23)9(22)7(3-21)25-13/h5-7,9-10,13,21-23H,1-4H2,(H,17,18,19)/t6-,7-,9-,10-,13-/m1/s1
InChIKeyXEAJNSCYKKKRRS-KWGHVAAJSA-N
XLogP-0.71
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 20592013) is (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XEAJNSCYKKKRRS-KWGHVAAJSA-N. The full InChI is InChI=1S/C14H18ClN5O5/c15-14-18-11(17-6-1-2-24-4-6)8-12(19-14)20(5-16-8)13-10(23)9(22)7(3-21)25-13/h5-7,9-10,13,21-23H,1-4H2,(H,17,18,19)/t6-,7-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 371.78 g/mol, XLogP of -0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 20592013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).