(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C22H28N10O4 — CID 11214123

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C22H28N10O4/c1-4-32-29-19(28-30-32)17-15(33)16(34)21(36-17)31-10-24-14-18(23)26-22(27-20(14)31)25-11(2)9-12-5-7-13(35-3)8-6-12/h5-8,10-11,15-17,21,33-34H,4,9H2,1-3H3,(H3,23,25,26,27)/t11-,15-,16+,17-,21+/m0/s1
InChIKeyWOKSHSWUKATBJD-NRULZZDXSA-N
MW496.53 g/mol
LogP0.46
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 11214123) has the molecular formula C22H28N10O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
PubChem CID11214123
Molecular FormulaC22H28N10O4
Molecular Weight496.53 g/mol
Exact Mass496.23
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C22H28N10O4/c1-4-32-29-19(28-30-32)17-15(33)16(34)21(36-17)31-10-24-14-18(23)26-22(27-20(14)31)25-11(2)9-12-5-7-13(35-3)8-6-12/h5-8,10-11,15-17,21,33-34H,4,9H2,1-3H3,(H3,23,25,26,27)/t11-,15-,16+,17-,21+/m0/s1
InChIKeyWOKSHSWUKATBJD-NRULZZDXSA-N
XLogP0.46
TPSA184.17 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid
CID 70026027
(2R,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 70869073
(2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 10184455
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 11386951
(2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 70025964
[(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 70025966
(2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 70117216
(2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 69306608
(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 87638500
2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 87797514
(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 70099154
(2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 25027849

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 11214123) is (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?
The InChIKey is WOKSHSWUKATBJD-NRULZZDXSA-N. The full InChI is InChI=1S/C22H28N10O4/c1-4-32-29-19(28-30-32)17-15(33)16(34)21(36-17)31-10-24-14-18(23)26-22(27-20(14)31)25-11(2)9-12-5-7-13(35-3)8-6-12/h5-8,10-11,15-17,21,33-34H,4,9H2,1-3H3,(H3,23,25,26,27)/t11-,15-,16+,17-,21+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 496.53 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 11214123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).