7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C19H23N3O5S — CID 44588516

IUPAC7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(CCC)c1=O
InChIInChI=1S/C19H23N3O5S/c1-4-10-21-16-15(18(24)22(11-5-2)19(21)25)20-14(17(16)23)12-6-8-13(9-7-12)28(3,26)27/h6-9,20,23H,4-5,10-11H2,1-3H3
InChIKeySIHIKPJYUGIIGL-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.09
Rot. Bonds6

About 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44588516) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44588516
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(CCC)c1=O
InChIInChI=1S/C19H23N3O5S/c1-4-10-21-16-15(18(24)22(11-5-2)19(21)25)20-14(17(16)23)12-6-8-13(9-7-12)28(3,26)27/h6-9,20,23H,4-5,10-11H2,1-3H3
InChIKeySIHIKPJYUGIIGL-UHFFFAOYSA-N
XLogP2.09
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 44588516) is 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(CCC)c1=O.
What is the InChIKey of 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SIHIKPJYUGIIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-4-10-21-16-15(18(24)22(11-5-2)19(21)25)20-14(17(16)23)12-6-8-13(9-7-12)28(3,26)27/h6-9,20,23H,4-5,10-11H2,1-3H3.
What are the key properties of 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 405.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(4-methylsulfonylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44588516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).