(2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H22ClN5O4 — CID 15101779

IUPAC(2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22ClN5O4/c1-10(7-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(8-26)29-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12-,14-,15-,18-/m1/s1
InChIKeyXQOFIPOEIPAISE-DPHITLOKSA-N
MW419.87 g/mol
LogP1.13
Rot. Bonds6

About (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 15101779) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID15101779
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name(2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22ClN5O4/c1-10(7-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(8-26)29-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12-,14-,15-,18-/m1/s1
InChIKeyXQOFIPOEIPAISE-DPHITLOKSA-N
XLogP1.13
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 15101779) is (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-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-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XQOFIPOEIPAISE-DPHITLOKSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-10(7-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(8-26)29-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10-,12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 419.87 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-chloro-6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 15101779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).