2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid

C22H28N4O4S — CID 19764567

IUPAC2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid
SMILESCCCn1c(=O)c2[nH]c(C(C)Cc3ccc(SCC(=O)O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O4S/c1-4-10-25-20-18(21(29)26(11-5-2)22(25)30)23-19(24-20)14(3)12-15-6-8-16(9-7-15)31-13-17(27)28/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,24)(H,27,28)
InChIKeyGHHRKZXPHPYFGN-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.23
Rot. Bonds10

About 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid

2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid (PubChem CID 19764567) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid
PubChem CID19764567
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid
SMILESCCCn1c(=O)c2[nH]c(C(C)Cc3ccc(SCC(=O)O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O4S/c1-4-10-25-20-18(21(29)26(11-5-2)22(25)30)23-19(24-20)14(3)12-15-6-8-16(9-7-15)31-13-17(27)28/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,24)(H,27,28)
InChIKeyGHHRKZXPHPYFGN-UHFFFAOYSA-N
XLogP3.23
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid (CID 19764567) is 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid is CCCn1c(=O)c2[nH]c(C(C)Cc3ccc(SCC(=O)O)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid?
The InChIKey is GHHRKZXPHPYFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-4-10-25-20-18(21(29)26(11-5-2)22(25)30)23-19(24-20)14(3)12-15-6-8-16(9-7-15)31-13-17(27)28/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,24)(H,27,28).
What are the key properties of 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid?
2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid has a molecular weight of 444.56 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 19764567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).