N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide

C18H23N13O4 — CID 162655961

IUPACN-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
SMILESNCCN(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H23N13O4/c19-1-3-29(10(33)6-31-8-24-12-14(31)26-18(21)28-16(12)35)4-2-22-9(32)5-30-7-23-11-13(30)25-17(20)27-15(11)34/h7-8H,1-6,19H2,(H,22,32)(H3,20,25,27,34)(H3,21,26,28,35)
InChIKeyFRTKYLIADFTPPD-UHFFFAOYSA-N
MW485.47 g/mol
LogP-3.68
Rot. Bonds9

About N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide

N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide (PubChem CID 162655961) has the molecular formula C18H23N13O4 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide.

Molecular Properties

Compound NameN-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
PubChem CID162655961
Molecular FormulaC18H23N13O4
Molecular Weight485.47 g/mol
Exact Mass485.20
IUPAC NameN-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
SMILESNCCN(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H23N13O4/c19-1-3-29(10(33)6-31-8-24-12-14(31)26-18(21)28-16(12)35)4-2-22-9(32)5-30-7-23-11-13(30)25-17(20)27-15(11)34/h7-8H,1-6,19H2,(H,22,32)(H3,20,25,27,34)(H3,21,26,28,35)
InChIKeyFRTKYLIADFTPPD-UHFFFAOYSA-N
XLogP-3.68
TPSA254.61 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500485.47
LogP ≤ 5-3.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide?
The IUPAC name of N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide (CID 162655961) is N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide.
What is the SMILES notation for N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide?
The canonical SMILES for N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide is NCCN(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide?
The InChIKey is FRTKYLIADFTPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N13O4/c19-1-3-29(10(33)6-31-8-24-12-14(31)26-18(21)28-16(12)35)4-2-22-9(32)5-30-7-23-11-13(30)25-17(20)27-15(11)34/h7-8H,1-6,19H2,(H,22,32)(H3,20,25,27,34)(H3,21,26,28,35).
What are the key properties of N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide?
N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide has a molecular weight of 485.47 g/mol, XLogP of -3.68, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide is sourced from PubChem (CID 162655961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).