N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

C28H39N9O7S — CID 10283012

About N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (PubChem CID 10283012) has the molecular formula C28H39N9O7S and a molecular weight of 645.74 g/mol. Its IUPAC name is N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• PubChem CID: 10283012
• Molecular Formula: C28H39N9O7S
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.27
• IUPAC Name: N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• SMILES: Nc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)CCCCC1SCC3NC(=O)NC31)nn2C1OC(O)C(O)C1O
• InChI: InChI=1S/C28H39N9O7S/c29-24-20-15(36-37(25(20)33-14-32-24)26-22(40)23(41)27(42)44-26)7-6-12-31-18(38)9-2-1-5-11-30-19(39)10-4-3-8-17-21-16(13-45-17)34-28(43)35-21/h14,16-17,21-23,26-27,40-42H,1-5,8-13H2,(H,30,39)(H,31,38)(H2,29,32,33)(H2,34,35,43)
• InChIKey: GDRPNMNOPPTUKV-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 238.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The IUPAC name of N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (CID 10283012) is N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

What is the SMILES notation for N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The canonical SMILES for N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is Nc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)CCCCC1SCC3NC(=O)NC31)nn2C1OC(O)C(O)C1O.

What is the InChIKey of N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The InChIKey is GDRPNMNOPPTUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O7S/c29-24-20-15(36-37(25(20)33-14-32-24)26-22(40)23(41)27(42)44-26)7-6-12-31-18(38)9-2-1-5-11-30-19(39)10-4-3-8-17-21-16(13-45-17)34-28(43)35-21/h14,16-17,21-23,26-27,40-42H,1-5,8-13H2,(H,30,39)(H,31,38)(H2,29,32,33)(H2,34,35,43).

What are the key properties of N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide has a molecular weight of 645.74 g/mol, XLogP of -1.15, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is sourced from PubChem (CID 10283012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).