[4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate

C26H33N7O7 — CID 163108014

IUPAC[4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCOc1ccc(C[C@@H](NC(C)=O)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2OC(C)=O)cc1
InChIInChI=1S/C26H33N7O7/c1-14(35)30-18(10-16-6-8-17(38-5)9-7-16)25(37)31-20-19(11-34)40-26(22(20)39-15(2)36)33-13-29-21-23(32(3)4)27-12-28-24(21)33/h6-9,12-13,18-20,22,26,34H,10-11H2,1-5H3,(H,30,35)(H,31,37)/t18-,19?,20?,22?,26?/m1/s1
InChIKeyCUEQHGQTCSHDRH-WFXFQIQMSA-N
MW555.59 g/mol
LogP-0.05
Rot. Bonds10

About [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate

[4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 163108014) has the molecular formula C26H33N7O7 and a molecular weight of 555.59 g/mol. Its IUPAC name is [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID163108014
Molecular FormulaC26H33N7O7
Molecular Weight555.59 g/mol
Exact Mass555.24
IUPAC Name[4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCOc1ccc(C[C@@H](NC(C)=O)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2OC(C)=O)cc1
InChIInChI=1S/C26H33N7O7/c1-14(35)30-18(10-16-6-8-17(38-5)9-7-16)25(37)31-20-19(11-34)40-26(22(20)39-15(2)36)33-13-29-21-23(32(3)4)27-12-28-24(21)33/h6-9,12-13,18-20,22,26,34H,10-11H2,1-5H3,(H,30,35)(H,31,37)/t18-,19?,20?,22?,26?/m1/s1
InChIKeyCUEQHGQTCSHDRH-WFXFQIQMSA-N
XLogP-0.05
TPSA170.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate 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-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 163108014) is [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate is COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2OC(C)=O)cc1.
What is the InChIKey of [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is CUEQHGQTCSHDRH-WFXFQIQMSA-N. The full InChI is InChI=1S/C26H33N7O7/c1-14(35)30-18(10-16-6-8-17(38-5)9-7-16)25(37)31-20-19(11-34)40-26(22(20)39-15(2)36)33-13-29-21-23(32(3)4)27-12-28-24(21)33/h6-9,12-13,18-20,22,26,34H,10-11H2,1-5H3,(H,30,35)(H,31,37)/t18-,19?,20?,22?,26?/m1/s1.
What are the key properties of [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate?
[4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 555.59 g/mol, XLogP of -0.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 163108014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).