(2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride

C21H29ClN6O4 — CID 67923246

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
SMILESCCN(C[C@@H](C)c1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Cl
InChIInChI=1S/C21H28N6O4.ClH/c1-3-26(9-12(2)13-7-5-4-6-8-13)21-24-18(22)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20;/h4-8,11-12,14,16-17,20,28-30H,3,9-10H2,1-2H3,(H2,22,24,25);1H/t12-,14-,16-,17-,20-;/m1./s1
InChIKeyUEEOOTOJGYYTKP-BIZXHUMVSA-N
MW464.95 g/mol
LogP1.07
Rot. Bonds7

About (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride

(2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride (PubChem CID 67923246) has the molecular formula C21H29ClN6O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
PubChem CID67923246
Molecular FormulaC21H29ClN6O4
Molecular Weight464.95 g/mol
Exact Mass464.19
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
SMILESCCN(C[C@@H](C)c1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Cl
InChIInChI=1S/C21H28N6O4.ClH/c1-3-26(9-12(2)13-7-5-4-6-8-13)21-24-18(22)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20;/h4-8,11-12,14,16-17,20,28-30H,3,9-10H2,1-2H3,(H2,22,24,25);1H/t12-,14-,16-,17-,20-;/m1./s1
InChIKeyUEEOOTOJGYYTKP-BIZXHUMVSA-N
XLogP1.07
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154217751
(2R,5R)-2-[6-amino-2-(2-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67868540
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036617
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486926
(3R,4S,5R)-2-[6-amino-2-(2-phenylethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10201176
(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154121086
(2R,5R)-2-[6-amino-2-(2-pyridin-2-ylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923149
(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67567563

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride (CID 67923246) is (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride is CCN(C[C@@H](C)c1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Cl.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The InChIKey is UEEOOTOJGYYTKP-BIZXHUMVSA-N. The full InChI is InChI=1S/C21H28N6O4.ClH/c1-3-26(9-12(2)13-7-5-4-6-8-13)21-24-18(22)15-19(25-21)27(11-23-15)20-17(30)16(29)14(10-28)31-20;/h4-8,11-12,14,16-17,20,28-30H,3,9-10H2,1-2H3,(H2,22,24,25);1H/t12-,14-,16-,17-,20-;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
(2R,3R,4S,5R)-2-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride has a molecular weight of 464.95 g/mol, XLogP of 1.07, 7 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-[6-amino-2-[ethyl-[(2S)-2-phenylpropyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 67923246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).