3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol

C21H20N10O — CID 121290418

IUPAC3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol
SMILESC/C(=C\CNc1ncnc2nc[nH]c12)n1cnc2c(NCc3cccc(O)c3)ncnc21
InChIInChI=1S/C21H20N10O/c1-13(5-6-22-18-16-19(25-9-24-16)27-10-26-18)31-12-30-17-20(28-11-29-21(17)31)23-8-14-3-2-4-15(32)7-14/h2-5,7,9-12,32H,6,8H2,1H3,(H,23,28,29)(H2,22,24,25,26,27)/b13-5+
InChIKeyYXPDIGHAGJOQSO-WLRTZDKTSA-N
MW428.46 g/mol
LogP2.78
Rot. Bonds7

About 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol

3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol (PubChem CID 121290418) has the molecular formula C21H20N10O and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol
PubChem CID121290418
Molecular FormulaC21H20N10O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol
SMILESC/C(=C\CNc1ncnc2nc[nH]c12)n1cnc2c(NCc3cccc(O)c3)ncnc21
InChIInChI=1S/C21H20N10O/c1-13(5-6-22-18-16-19(25-9-24-16)27-10-26-18)31-12-30-17-20(28-11-29-21(17)31)23-8-14-3-2-4-15(32)7-14/h2-5,7,9-12,32H,6,8H2,1H3,(H,23,28,29)(H2,22,24,25,26,27)/b13-5+
InChIKeyYXPDIGHAGJOQSO-WLRTZDKTSA-N
XLogP2.78
TPSA142.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol (CID 121290418) is 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol is C/C(=C\CNc1ncnc2nc[nH]c12)n1cnc2c(NCc3cccc(O)c3)ncnc21.
What is the InChIKey of 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol?
The InChIKey is YXPDIGHAGJOQSO-WLRTZDKTSA-N. The full InChI is InChI=1S/C21H20N10O/c1-13(5-6-22-18-16-19(25-9-24-16)27-10-26-18)31-12-30-17-20(28-11-29-21(17)31)23-8-14-3-2-4-15(32)7-14/h2-5,7,9-12,32H,6,8H2,1H3,(H,23,28,29)(H2,22,24,25,26,27)/b13-5+.
What are the key properties of 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol?
3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol has a molecular weight of 428.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 121290418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).