2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid

C20H28N6O5 — CID 110135232

IUPAC2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28N6O5/c1-21-18-15-19(23-9-22-18)26(10-24-15)12-6-11(16(30)17(12)31)25-13(27)7-20(8-14(28)29)4-2-3-5-20/h9-12,16-17,30-31H,2-8H2,1H3,(H,25,27)(H,28,29)(H,21,22,23)/t11-,12+,16+,17-/m1/s1
InChIKeyCHQQLKAEXMXDGE-FCLUMBPUSA-N
MW432.48 g/mol
LogP0.44
Rot. Bonds7

About 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 110135232) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID110135232
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28N6O5/c1-21-18-15-19(23-9-22-18)26(10-24-15)12-6-11(16(30)17(12)31)25-13(27)7-20(8-14(28)29)4-2-3-5-20/h9-12,16-17,30-31H,2-8H2,1H3,(H,25,27)(H,28,29)(H,21,22,23)/t11-,12+,16+,17-/m1/s1
InChIKeyCHQQLKAEXMXDGE-FCLUMBPUSA-N
XLogP0.44
TPSA162.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid 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 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 110135232) is 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid is CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is CHQQLKAEXMXDGE-FCLUMBPUSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-21-18-15-19(23-9-22-18)26(10-24-15)12-6-11(16(30)17(12)31)25-13(27)7-20(8-14(28)29)4-2-3-5-20/h9-12,16-17,30-31H,2-8H2,1H3,(H,25,27)(H,28,29)(H,21,22,23)/t11-,12+,16+,17-/m1/s1.
What are the key properties of 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 432.48 g/mol, XLogP of 0.44, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 110135232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).