(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide

C25H35N7O5S — CID 70114669

IUPAC(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCC(O)c2ccc(O)cc2)C(O)C1O
InChIInChI=1S/C25H35N7O5S/c1-3-5-10-26-22-19-23(29-25(28-22)38-11-4-2)32(31-30-19)17-12-16(20(35)21(17)36)24(37)27-13-18(34)14-6-8-15(33)9-7-14/h6-9,16-18,20-21,33-36H,3-5,10-13H2,1-2H3,(H,27,37)(H,26,28,29)/t16-,17?,18?,20?,21?/m0/s1
InChIKeyJJUITKWCAHAJBV-AENJHZEASA-N
MW545.67 g/mol
LogP1.77
Rot. Bonds12

About (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide

(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide (PubChem CID 70114669) has the molecular formula C25H35N7O5S and a molecular weight of 545.67 g/mol. Its IUPAC name is (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide
PubChem CID70114669
Molecular FormulaC25H35N7O5S
Molecular Weight545.67 g/mol
Exact Mass545.24
IUPAC Name(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCC(O)c2ccc(O)cc2)C(O)C1O
InChIInChI=1S/C25H35N7O5S/c1-3-5-10-26-22-19-23(29-25(28-22)38-11-4-2)32(31-30-19)17-12-16(20(35)21(17)36)24(37)27-13-18(34)14-6-8-15(33)9-7-14/h6-9,16-18,20-21,33-36H,3-5,10-13H2,1-2H3,(H,27,37)(H,26,28,29)/t16-,17?,18?,20?,21?/m0/s1
InChIKeyJJUITKWCAHAJBV-AENJHZEASA-N
XLogP1.77
TPSA178.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 51.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide (CID 70114669) is (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide is CCCCNc1nc(SCCC)nc2c1nnn2C1C[C@H](C(=O)NCC(O)c2ccc(O)cc2)C(O)C1O.
What is the InChIKey of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide?
The InChIKey is JJUITKWCAHAJBV-AENJHZEASA-N. The full InChI is InChI=1S/C25H35N7O5S/c1-3-5-10-26-22-19-23(29-25(28-22)38-11-4-2)32(31-30-19)17-12-16(20(35)21(17)36)24(37)27-13-18(34)14-6-8-15(33)9-7-14/h6-9,16-18,20-21,33-36H,3-5,10-13H2,1-2H3,(H,27,37)(H,26,28,29)/t16-,17?,18?,20?,21?/m0/s1.
What are the key properties of (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide?
(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 1.77, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 70114669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).