2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid

C22H32N6O4 — CID 110144804

IUPAC2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCN(C(=O)CC1(CC(=O)O)CCCC1)[C@H]1CCCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C22H32N6O4/c1-27(16(29)10-22(11-17(30)31)8-4-5-9-22)14-6-2-3-7-15(19(14)32)28-13-26-18-20(23)24-12-25-21(18)28/h12-15,19,32H,2-11H2,1H3,(H,30,31)(H2,23,24,25)/t14-,15+,19+/m0/s1
InChIKeyFBDZHEWNNLNQPS-QMTMVMCOSA-N
MW444.54 g/mol
LogP2.14
Rot. Bonds6

About 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 110144804) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID110144804
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCN(C(=O)CC1(CC(=O)O)CCCC1)[C@H]1CCCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C22H32N6O4/c1-27(16(29)10-22(11-17(30)31)8-4-5-9-22)14-6-2-3-7-15(19(14)32)28-13-26-18-20(23)24-12-25-21(18)28/h12-15,19,32H,2-11H2,1H3,(H,30,31)(H2,23,24,25)/t14-,15+,19+/m0/s1
InChIKeyFBDZHEWNNLNQPS-QMTMVMCOSA-N
XLogP2.14
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-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-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid (CID 110144804) is 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid is CN(C(=O)CC1(CC(=O)O)CCCC1)[C@H]1CCCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is FBDZHEWNNLNQPS-QMTMVMCOSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-27(16(29)10-22(11-17(30)31)8-4-5-9-22)14-6-2-3-7-15(19(14)32)28-13-26-18-20(23)24-12-25-21(18)28/h12-15,19,32H,2-11H2,1H3,(H,30,31)(H2,23,24,25)/t14-,15+,19+/m0/s1.
What are the key properties of 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 444.54 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycycloheptyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 110144804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).