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

C23H28N8O3 — CID 46230151

IUPAC(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/m0/s1
InChIKeyLKBHTUWEPYNFEX-SQIBXOBRSA-N
MW464.53 g/mol
LogP0.84
Rot. Bonds7

About (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-methylpyrazol-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-methylpyrazol-1-yl)cyclopentane-1,2-diol (PubChem CID 46230151) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 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-methylpyrazol-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-methylpyrazol-1-yl)cyclopentane-1,2-diol
PubChem CID46230151
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/m0/s1
InChIKeyLKBHTUWEPYNFEX-SQIBXOBRSA-N
XLogP0.84
TPSA160.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 50.84
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-methylpyrazol-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-methylpyrazol-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-methylpyrazol-1-yl)cyclopentane-1,2-diol (CID 46230151) is (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(4-methylpyrazol-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-methylpyrazol-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-methylpyrazol-1-yl)cyclopentane-1,2-diol is Cc1cnn([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-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The InChIKey is LKBHTUWEPYNFEX-SQIBXOBRSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/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-methylpyrazol-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-methylpyrazol-1-yl)cyclopentane-1,2-diol has a molecular weight of 464.53 g/mol, XLogP of 0.84, 7 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-methylpyrazol-1-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 46230151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).