5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid

C22H19N10O5+ — CID 123368002

IUPAC5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2c3[nH]cnc3nc[n+]2-c2nc3ncnc(NCc4ccc(CO)o4)c3[nH]2)o1
InChIInChI=1S/C22H18N10O5/c33-7-13-2-1-11(36-13)5-23-17-15-19(28-9-27-17)31-22(30-15)32-10-29-18-16(25-8-26-18)20(32)24-6-12-3-4-14(37-12)21(34)35/h1-4,8-10,33H,5-7H2,(H4,23,24,25,26,27,28,30,31,34,35)/p+1
InChIKeyCUXBWSWRHZWPKS-UHFFFAOYSA-O
MW503.46 g/mol
LogP1.50
Rot. Bonds9

About 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid

5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid (PubChem CID 123368002) has the molecular formula C22H19N10O5+ and a molecular weight of 503.46 g/mol. Its IUPAC name is 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid
PubChem CID123368002
Molecular FormulaC22H19N10O5+
Molecular Weight503.46 g/mol
Exact Mass503.15
IUPAC Name5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2c3[nH]cnc3nc[n+]2-c2nc3ncnc(NCc4ccc(CO)o4)c3[nH]2)o1
InChIInChI=1S/C22H18N10O5/c33-7-13-2-1-11(36-13)5-23-17-15-19(28-9-27-17)31-22(30-15)32-10-29-18-16(25-8-26-18)20(32)24-6-12-3-4-14(37-12)21(34)35/h1-4,8-10,33H,5-7H2,(H4,23,24,25,26,27,28,30,31,34,35)/p+1
InChIKeyCUXBWSWRHZWPKS-UHFFFAOYSA-O
XLogP1.50
TPSA207.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

Kinetin riboside
CID 20345
Furfuryladenosine
CID 3832
kinetin-9-N-glucoside
CID 25203435
kinetin-7-N-glucoside
CID 25202817
[5-[[[9-(Oxolan-2-yl)purin-6-yl]amino]methyl]furan-2-yl]methanol
CID 126651161
[(2S,6R)-6-[6-(cyclobutylamino)purin-9-yl]-4-(furan-2-ylmethyl)morpholin-2-yl]methanol
CID 49786314
(2S,3R,4S,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 688504
[(2S,6R)-4-(furan-2-ylmethyl)-6-[6-(2-methoxyethylamino)purin-9-yl]morpholin-2-yl]methanol
CID 49791195
(2R,3R,4S,5S,6R)-2-[6-(furan-2-ylmethylamino)purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11740302
5-(6-Amino-9-phenethyl-9H-purin-8-yl)-furan-2-carboxylic Acid
CID 42637998
(3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875731
(3R,4S,5R)-2-[6-amino-2-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876577

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid (CID 123368002) is 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2c3[nH]cnc3nc[n+]2-c2nc3ncnc(NCc4ccc(CO)o4)c3[nH]2)o1.
What is the InChIKey of 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is CUXBWSWRHZWPKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N10O5/c33-7-13-2-1-11(36-13)5-23-17-15-19(28-9-27-17)31-22(30-15)32-10-29-18-16(25-8-26-18)20(32)24-6-12-3-4-14(37-12)21(34)35/h1-4,8-10,33H,5-7H2,(H4,23,24,25,26,27,28,30,31,34,35)/p+1.
What are the key properties of 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid?
5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 503.46 g/mol, XLogP of 1.50, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[6-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7H-purin-8-yl]-7H-purin-1-ium-6-yl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 123368002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).