3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one

C25H28N10O5 — CID 90805470

IUPAC3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one
SMILESNc1cn(-c2nc(N[C@H](CO)Cc3ccccc3)c3ncn([C@@H]4C[C@H](n5c(O)c[nH]c5=O)[C@@H](O)[C@H]4O)c3n2)cn1
InChIInChI=1S/C25H28N10O5/c26-17-9-33(11-28-17)24-31-22(30-14(10-36)6-13-4-2-1-3-5-13)19-23(32-24)34(12-29-19)15-7-16(21(39)20(15)38)35-18(37)8-27-25(35)40/h1-5,8-9,11-12,14-16,20-21,36-39H,6-7,10,26H2,(H,27,40)(H,30,31,32)/t14-,15+,16-,20-,21+/m0/s1
InChIKeyYIWWDZRTHURVHW-XKPOPYSVSA-N
MW548.56 g/mol
LogP-0.29
Rot. Bonds8

About 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one

3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one (PubChem CID 90805470) has the molecular formula C25H28N10O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one
PubChem CID90805470
Molecular FormulaC25H28N10O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one
SMILESNc1cn(-c2nc(N[C@H](CO)Cc3ccccc3)c3ncn([C@@H]4C[C@H](n5c(O)c[nH]c5=O)[C@@H](O)[C@H]4O)c3n2)cn1
InChIInChI=1S/C25H28N10O5/c26-17-9-33(11-28-17)24-31-22(30-14(10-36)6-13-4-2-1-3-5-13)19-23(32-24)34(12-29-19)15-7-16(21(39)20(15)38)35-18(37)8-27-25(35)40/h1-5,8-9,11-12,14-16,20-21,36-39H,6-7,10,26H2,(H,27,40)(H,30,31,32)/t14-,15+,16-,20-,21+/m0/s1
InChIKeyYIWWDZRTHURVHW-XKPOPYSVSA-N
XLogP-0.29
TPSA218.18 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 5-0.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one?
The IUPAC name of 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one (CID 90805470) is 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one.
What is the SMILES notation for 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one?
The canonical SMILES for 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one is Nc1cn(-c2nc(N[C@H](CO)Cc3ccccc3)c3ncn([C@@H]4C[C@H](n5c(O)c[nH]c5=O)[C@@H](O)[C@H]4O)c3n2)cn1.
What is the InChIKey of 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one?
The InChIKey is YIWWDZRTHURVHW-XKPOPYSVSA-N. The full InChI is InChI=1S/C25H28N10O5/c26-17-9-33(11-28-17)24-31-22(30-14(10-36)6-13-4-2-1-3-5-13)19-23(32-24)34(12-29-19)15-7-16(21(39)20(15)38)35-18(37)8-27-25(35)40/h1-5,8-9,11-12,14-16,20-21,36-39H,6-7,10,26H2,(H,27,40)(H,30,31,32)/t14-,15+,16-,20-,21+/m0/s1.
What are the key properties of 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one?
3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one has a molecular weight of 548.56 g/mol, XLogP of -0.29, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3S,4R)-4-[2-(4-aminoimidazol-1-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-4-hydroxy-1H-imidazol-2-one is sourced from PubChem (CID 90805470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).