3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C25H28ClN5O5S — CID 69058978

IUPAC3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc(N)nc4nc[nH]c34)C(=O)O2)cc1Cl
InChIInChI=1S/C25H28ClN5O5S/c1-34-17-10-18(35-2)15(26)9-13(17)7-8-25(14-5-3-4-6-14)11-16(32)20(23(33)36-25)37-22-19-21(29-12-28-19)30-24(27)31-22/h9-10,12,14,20H,3-8,11H2,1-2H3,(H3,27,28,29,30,31)
InChIKeyKSMZWDVEIZCMCB-UHFFFAOYSA-N
MW546.05 g/mol
LogP4.14
Rot. Bonds8

About 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 69058978) has the molecular formula C25H28ClN5O5S and a molecular weight of 546.05 g/mol. Its IUPAC name is 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
PubChem CID69058978
Molecular FormulaC25H28ClN5O5S
Molecular Weight546.05 g/mol
Exact Mass545.15
IUPAC Name3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc(N)nc4nc[nH]c34)C(=O)O2)cc1Cl
InChIInChI=1S/C25H28ClN5O5S/c1-34-17-10-18(35-2)15(26)9-13(17)7-8-25(14-5-3-4-6-14)11-16(32)20(23(33)36-25)37-22-19-21(29-12-28-19)30-24(27)31-22/h9-10,12,14,20H,3-8,11H2,1-2H3,(H3,27,28,29,30,31)
InChIKeyKSMZWDVEIZCMCB-UHFFFAOYSA-N
XLogP4.14
TPSA142.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 57943971
CID 57943971
CID 58657832
CID 58657832
CID 90770712
CID 90770712
CID 91179941
CID 91179941
CID 91460580
CID 91460580
CID 123868052
CID 123868052
CID 135509855
CID 135509855
CID 91291465
CID 91291465

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The IUPAC name of 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (CID 69058978) is 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The canonical SMILES for 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc(N)nc4nc[nH]c34)C(=O)O2)cc1Cl.
What is the InChIKey of 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The InChIKey is KSMZWDVEIZCMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S/c1-34-17-10-18(35-2)15(26)9-13(17)7-8-25(14-5-3-4-6-14)11-16(32)20(23(33)36-25)37-22-19-21(29-12-28-19)30-24(27)31-22/h9-10,12,14,20H,3-8,11H2,1-2H3,(H3,27,28,29,30,31).
What are the key properties of 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 546.05 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 69058978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).