(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

C21H26N10O4 — CID 70869073

IUPAC(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
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)C(O)C2O)n1
InChIInChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14?,15?,16-,20+/m0/s1
InChIKeyFLBKPDIBGNWXMT-VZAXHZSNSA-N
MW482.51 g/mol
LogP-0.58
Rot. Bonds8

About (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

(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 (PubChem CID 70869073) has the molecular formula C21H26N10O4 and a molecular weight of 482.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70869073
Molecular FormulaC21H26N10O4
Molecular Weight482.51 g/mol
Exact Mass482.21
IUPAC Name(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
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)C(O)C2O)n1
InChIInChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14?,15?,16-,20+/m0/s1
InChIKeyFLBKPDIBGNWXMT-VZAXHZSNSA-N
XLogP-0.58
TPSA195.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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Related Compounds

(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-(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-[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
(2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
CID 70097955
(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-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid
CID 70026027
[(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate
CID 91429369
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)C(O)C2O)n1.
What is the InChIKey of (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?
The InChIKey is FLBKPDIBGNWXMT-VZAXHZSNSA-N. The full InChI is InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14?,15?,16-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.51 g/mol, XLogP of -0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70869073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).