N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide

C42H38N14O8S2 — CID 123463186

About N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide

N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide (PubChem CID 123463186) has the molecular formula C42H38N14O8S2 and a molecular weight of 930.99 g/mol. Its IUPAC name is N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide
• PubChem CID: 123463186
• Molecular Formula: C42H38N14O8S2
• Molecular Weight: 930.99 g/mol
• Exact Mass: 930.24
• IUPAC Name: N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide
• SMILES: CC(CNC(=O)CCn1c(Sc2cc3c(cc2-c2ncco2)OCO3)nc2c(N)ncnc21)c1coc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCC(=O)NC2CC2)OCO3)n1
• InChI: InChI=1S/C42H38N14O8S2/c1-20(14-46-31(57)4-7-55-37-33(35(43)47-16-49-37)53-41(55)65-29-12-27-25(61-18-63-27)10-22(29)39-45-6-9-59-39)24-15-60-40(52-24)23-11-26-28(64-19-62-26)13-30(23)66-42-54-34-36(44)48-17-50-38(34)56(42)8-5-32(58)51-21-2-3-21/h6,9-13,15-17,20-21H,2-5,7-8,14,18-19H2,1H3,(H,46,57)(H,51,58)(H2,43,47,49)(H2,44,48,50)
• InChIKey: UMDNYSGSIIMCMP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 286.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.99
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide?

The IUPAC name of N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide (CID 123463186) is N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide.

What is the SMILES notation for N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide?

The canonical SMILES for N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide is CC(CNC(=O)CCn1c(Sc2cc3c(cc2-c2ncco2)OCO3)nc2c(N)ncnc21)c1coc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCC(=O)NC2CC2)OCO3)n1.

What is the InChIKey of N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide?

The InChIKey is UMDNYSGSIIMCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N14O8S2/c1-20(14-46-31(57)4-7-55-37-33(35(43)47-16-49-37)53-41(55)65-29-12-27-25(61-18-63-27)10-22(29)39-45-6-9-59-39)24-15-60-40(52-24)23-11-26-28(64-19-62-26)13-30(23)66-42-54-34-36(44)48-17-50-38(34)56(42)8-5-32(58)51-21-2-3-21/h6,9-13,15-17,20-21H,2-5,7-8,14,18-19H2,1H3,(H,46,57)(H,51,58)(H2,43,47,49)(H2,44,48,50).

What are the key properties of N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide?

N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide has a molecular weight of 930.99 g/mol, XLogP of 5.18, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[6-[6-amino-9-[3-(cyclopropylamino)-3-oxopropyl]purin-8-yl]sulfanyl-1,3-benzodioxol-5-yl]-1,3-oxazol-4-yl]propyl]-3-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide is sourced from PubChem (CID 123463186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).