N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C21H25ClN6O5 — CID 86632435

IUPACN-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25ClN6O5/c22-21-26-19(24-12(8-29)6-11-4-2-1-3-5-11)16-20(27-21)28(10-23-16)14-7-13(17(32)18(14)33)25-15(31)9-30/h1-5,10,12-14,17-18,29-30,32-33H,6-9H2,(H,25,31)(H,24,26,27)/t12-,13-,14+,17+,18-/m0/s1
InChIKeyMNPCJNTWLYJYNG-MIMASFHYSA-N
MW476.92 g/mol
LogP-0.36
Rot. Bonds8

About N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 86632435) has the molecular formula C21H25ClN6O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID86632435
Molecular FormulaC21H25ClN6O5
Molecular Weight476.92 g/mol
Exact Mass476.16
IUPAC NameN-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25ClN6O5/c22-21-26-19(24-12(8-29)6-11-4-2-1-3-5-11)16-20(27-21)28(10-23-16)14-7-13(17(32)18(14)33)25-15(31)9-30/h1-5,10,12-14,17-18,29-30,32-33H,6-9H2,(H,25,31)(H,24,26,27)/t12-,13-,14+,17+,18-/m0/s1
InChIKeyMNPCJNTWLYJYNG-MIMASFHYSA-N
XLogP-0.36
TPSA165.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 86632435) is N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is O=C(CO)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is MNPCJNTWLYJYNG-MIMASFHYSA-N. The full InChI is InChI=1S/C21H25ClN6O5/c22-21-26-19(24-12(8-29)6-11-4-2-1-3-5-11)16-20(27-21)28(10-23-16)14-7-13(17(32)18(14)33)25-15(31)9-30/h1-5,10,12-14,17-18,29-30,32-33H,6-9H2,(H,25,31)(H,24,26,27)/t12-,13-,14+,17+,18-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 476.92 g/mol, XLogP of -0.36, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 86632435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).