(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol

C24H30N8O3 — CID 11662965

IUPAC(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1
InChIKeyAWTFOQMQANRSHW-WRJHFWDFSA-N
MW478.56 g/mol
LogP1.09
Rot. Bonds8

About (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol (PubChem CID 11662965) has the molecular formula C24H30N8O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
PubChem CID11662965
Molecular FormulaC24H30N8O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Name(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1
InChIKeyAWTFOQMQANRSHW-WRJHFWDFSA-N
XLogP1.09
TPSA160.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol (CID 11662965) is (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol is CCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol?
The InChIKey is AWTFOQMQANRSHW-WRJHFWDFSA-N. The full InChI is InChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol has a molecular weight of 478.56 g/mol, XLogP of 1.09, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 11662965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).