2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide

C30H34N8O7 — CID 46875653

IUPAC2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide
SMILESCC(=O)N(c1ccc(CC(=O)Nc2ccc(CC(=O)NCCN)cc2)cc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H34N8O7/c1-17(40)38(29-25-28(33-15-34-29)37(16-35-25)30-27(44)26(43)22(14-39)45-30)21-8-4-19(5-9-21)13-24(42)36-20-6-2-18(3-7-20)12-23(41)32-11-10-31/h2-9,15-16,22,26-27,30,39,43-44H,10-14,31H2,1H3,(H,32,41)(H,36,42)/t22-,26-,27-,30?/m1/s1
InChIKeyZGFSOVFPNCKQSI-SOHGYHBPSA-N
MW618.65 g/mol
LogP-0.08
Rot. Bonds11

About 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide

2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide (PubChem CID 46875653) has the molecular formula C30H34N8O7 and a molecular weight of 618.65 g/mol. Its IUPAC name is 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide.

Molecular Properties

Compound Name2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide
PubChem CID46875653
Molecular FormulaC30H34N8O7
Molecular Weight618.65 g/mol
Exact Mass618.26
IUPAC Name2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide
SMILESCC(=O)N(c1ccc(CC(=O)Nc2ccc(CC(=O)NCCN)cc2)cc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H34N8O7/c1-17(40)38(29-25-28(33-15-34-29)37(16-35-25)30-27(44)26(43)22(14-39)45-30)21-8-4-19(5-9-21)13-24(42)36-20-6-2-18(3-7-20)12-23(41)32-11-10-31/h2-9,15-16,22,26-27,30,39,43-44H,10-14,31H2,1H3,(H,32,41)(H,36,42)/t22-,26-,27-,30?/m1/s1
InChIKeyZGFSOVFPNCKQSI-SOHGYHBPSA-N
XLogP-0.08
TPSA218.05 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide?
The IUPAC name of 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide (CID 46875653) is 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide.
What is the SMILES notation for 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide?
The canonical SMILES for 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide is CC(=O)N(c1ccc(CC(=O)Nc2ccc(CC(=O)NCCN)cc2)cc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide?
The InChIKey is ZGFSOVFPNCKQSI-SOHGYHBPSA-N. The full InChI is InChI=1S/C30H34N8O7/c1-17(40)38(29-25-28(33-15-34-29)37(16-35-25)30-27(44)26(43)22(14-39)45-30)21-8-4-19(5-9-21)13-24(42)36-20-6-2-18(3-7-20)12-23(41)32-11-10-31/h2-9,15-16,22,26-27,30,39,43-44H,10-14,31H2,1H3,(H,32,41)(H,36,42)/t22-,26-,27-,30?/m1/s1.
What are the key properties of 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide?
2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide has a molecular weight of 618.65 g/mol, XLogP of -0.08, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide is sourced from PubChem (CID 46875653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).