5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid

C22H18N10O5 — CID 123993521

IUPAC5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2nc(-c3nc4ncnc(NCc5ccc(CO)o5)c4[nH]3)nc3nc[nH]c23)o1
InChIInChI=1S/C22H18N10O5/c33-7-12-2-1-10(36-12)5-23-16-15-19(28-9-26-16)32-20(29-15)21-30-17(14-18(31-21)27-8-25-14)24-6-11-3-4-13(37-11)22(34)35/h1-4,8-9,33H,5-7H2,(H,34,35)(H2,23,26,28,29,32)(H2,24,25,27,30,31)
InChIKeySHSPPDIVKOSVEM-UHFFFAOYSA-N
MW502.45 g/mol
LogP2.29
Rot. Bonds9

About 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid

5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid (PubChem CID 123993521) has the molecular formula C22H18N10O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid
PubChem CID123993521
Molecular FormulaC22H18N10O5
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2nc(-c3nc4ncnc(NCc5ccc(CO)o5)c4[nH]3)nc3nc[nH]c23)o1
InChIInChI=1S/C22H18N10O5/c33-7-12-2-1-10(36-12)5-23-16-15-19(28-9-26-16)32-20(29-15)21-30-17(14-18(31-21)27-8-25-14)24-6-11-3-4-13(37-11)22(34)35/h1-4,8-9,33H,5-7H2,(H,34,35)(H2,23,26,28,29,32)(H2,24,25,27,30,31)
InChIKeySHSPPDIVKOSVEM-UHFFFAOYSA-N
XLogP2.29
TPSA216.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic 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 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid (CID 123993521) is 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2nc(-c3nc4ncnc(NCc5ccc(CO)o5)c4[nH]3)nc3nc[nH]c23)o1.
What is the InChIKey of 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is SHSPPDIVKOSVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N10O5/c33-7-12-2-1-10(36-12)5-23-16-15-19(28-9-26-16)32-20(29-15)21-30-17(14-18(31-21)27-8-25-14)24-6-11-3-4-13(37-11)22(34)35/h1-4,8-9,33H,5-7H2,(H,34,35)(H2,23,26,28,29,32)(H2,24,25,27,30,31).
What are the key properties of 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 502.45 g/mol, XLogP of 2.29, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-6-yl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 123993521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).