4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide

C23H28N6O6 — CID 155694834

IUPAC4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide
SMILESNC(=O)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H28N6O6/c24-20(33)13-6-4-12(5-7-13)9-34-15-3-1-2-14(15)28-21-17-22(26-10-25-21)29(11-27-17)23-19(32)18(31)16(8-30)35-23/h4-7,10-11,14-16,18-19,23,30-32H,1-3,8-9H2,(H2,24,33)(H,25,26,28)/t14-,15-,16-,18-,19-,23-/m1/s1
InChIKeyKPONHBIIXAVKPD-DACRQWOZSA-N
MW484.51 g/mol
LogP0.09
Rot. Bonds8

About 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide

4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide (PubChem CID 155694834) has the molecular formula C23H28N6O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide
PubChem CID155694834
Molecular FormulaC23H28N6O6
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide
SMILESNC(=O)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H28N6O6/c24-20(33)13-6-4-12(5-7-13)9-34-15-3-1-2-14(15)28-21-17-22(26-10-25-21)29(11-27-17)23-19(32)18(31)16(8-30)35-23/h4-7,10-11,14-16,18-19,23,30-32H,1-3,8-9H2,(H2,24,33)(H,25,26,28)/t14-,15-,16-,18-,19-,23-/m1/s1
InChIKeyKPONHBIIXAVKPD-DACRQWOZSA-N
XLogP0.09
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide?
The IUPAC name of 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide (CID 155694834) is 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide.
What is the SMILES notation for 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide?
The canonical SMILES for 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide is NC(=O)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide?
The InChIKey is KPONHBIIXAVKPD-DACRQWOZSA-N. The full InChI is InChI=1S/C23H28N6O6/c24-20(33)13-6-4-12(5-7-13)9-34-15-3-1-2-14(15)28-21-17-22(26-10-25-21)29(11-27-17)23-19(32)18(31)16(8-30)35-23/h4-7,10-11,14-16,18-19,23,30-32H,1-3,8-9H2,(H2,24,33)(H,25,26,28)/t14-,15-,16-,18-,19-,23-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide?
4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide has a molecular weight of 484.51 g/mol, XLogP of 0.09, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide is sourced from PubChem (CID 155694834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).