4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate

C24H25FN4O7S — CID 155567253

IUPAC4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate
SMILESCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCOC(=O)c2cccc(S(=O)(=O)F)c2)c1=O
InChIInChI=1S/C24H25FN4O7S/c1-3-10-29-22(30)20-21(26-19-15-17(35-2)9-12-27(19)20)28(24(29)32)11-4-5-13-36-23(31)16-7-6-8-18(14-16)37(25,33)34/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3
InChIKeyXAVTZIMDGCPXOO-UHFFFAOYSA-N
MW532.55 g/mol
LogP2.52
Rot. Bonds10

About 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate

4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate (PubChem CID 155567253) has the molecular formula C24H25FN4O7S and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate.

Molecular Properties

Compound Name4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate
PubChem CID155567253
Molecular FormulaC24H25FN4O7S
Molecular Weight532.55 g/mol
Exact Mass532.14
IUPAC Name4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate
SMILESCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCOC(=O)c2cccc(S(=O)(=O)F)c2)c1=O
InChIInChI=1S/C24H25FN4O7S/c1-3-10-29-22(30)20-21(26-19-15-17(35-2)9-12-27(19)20)28(24(29)32)11-4-5-13-36-23(31)16-7-6-8-18(14-16)37(25,33)34/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3
InChIKeyXAVTZIMDGCPXOO-UHFFFAOYSA-N
XLogP2.52
TPSA130.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate?
The IUPAC name of 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate (CID 155567253) is 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate.
What is the SMILES notation for 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate?
The canonical SMILES for 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate is CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCOC(=O)c2cccc(S(=O)(=O)F)c2)c1=O.
What is the InChIKey of 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate?
The InChIKey is XAVTZIMDGCPXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O7S/c1-3-10-29-22(30)20-21(26-19-15-17(35-2)9-12-27(19)20)28(24(29)32)11-4-5-13-36-23(31)16-7-6-8-18(14-16)37(25,33)34/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3.
What are the key properties of 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate?
4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate has a molecular weight of 532.55 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate is sourced from PubChem (CID 155567253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).