N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine

C90H90Br5N29O13S5 — CID 159886929

IUPACN-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
SMILESCC(=O)NC(CCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C1CC1.CC(=O)Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(NC(C)=O)C1CC1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(N)C1CC1.Nc1ncnc2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCC(N)C2CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/C22H23BrN6O4S.C20H21BrN6O3S.2C18H19BrN6O2S.C12H8BrN5O2S/c1-11(30)26-15(13-3-4-13)5-6-29-21-19(20(24-9-25-21)27-12(2)31)28-22(29)34-18-8-17-16(7-14(18)23)32-10-33-17;1-10(28)25-13(11-2-3-11)4-5-27-19-17(18(22)23-8-24-19)26-20(27)31-16-7-15-14(6-12(16)21)29-9-30-15;19-10-5-12-13(27-8-26-12)6-14(10)28-18-23-15-16(21)22-7-25(17(15)24-18)4-3-11(20)9-1-2-9;19-10-5-12-13(27-8-26-12)6-14(10)28-18-24-15-16(21)22-7-23-17(15)25(18)4-3-11(20)9-1-2-9;13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12/h7-9,13,15H,3-6,10H2,1-2H3,(H,26,30)(H,24,25,27,31);6-8,11,13H,2-5,9H2,1H3,(H,25,28)(H2,22,23,24);5-7,9,11,21H,1-4,8,20H2,(H,23,24);5-7,9,11H,1-4,8,20H2,(H2,21,22,23);1-3H,4H2,(H3,14,15,16,17,18)/b;;21-16-;;
InChIKeyUCJSSEJZFFHWEJ-RJVJLZLXSA-N
MW2345.75 g/mol
LogP15.85
Rot. Bonds29

About N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine

N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine (PubChem CID 159886929) has the molecular formula C90H90Br5N29O13S5 and a molecular weight of 2345.75 g/mol. Its IUPAC name is N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
PubChem CID159886929
Molecular FormulaC90H90Br5N29O13S5
Molecular Weight2345.75 g/mol
Exact Mass2339.18
IUPAC NameN-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
SMILESCC(=O)NC(CCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C1CC1.CC(=O)Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(NC(C)=O)C1CC1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(N)C1CC1.Nc1ncnc2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCC(N)C2CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/C22H23BrN6O4S.C20H21BrN6O3S.2C18H19BrN6O2S.C12H8BrN5O2S/c1-11(30)26-15(13-3-4-13)5-6-29-21-19(20(24-9-25-21)27-12(2)31)28-22(29)34-18-8-17-16(7-14(18)23)32-10-33-17;1-10(28)25-13(11-2-3-11)4-5-27-19-17(18(22)23-8-24-19)26-20(27)31-16-7-15-14(6-12(16)21)29-9-30-15;19-10-5-12-13(27-8-26-12)6-14(10)28-18-23-15-16(21)22-7-25(17(15)24-18)4-3-11(20)9-1-2-9;19-10-5-12-13(27-8-26-12)6-14(10)28-18-24-15-16(21)22-7-23-17(15)25(18)4-3-11(20)9-1-2-9;13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12/h7-9,13,15H,3-6,10H2,1-2H3,(H,26,30)(H,24,25,27,31);6-8,11,13H,2-5,9H2,1H3,(H,25,28)(H2,22,23,24);5-7,9,11,21H,1-4,8,20H2,(H,23,24);5-7,9,11H,1-4,8,20H2,(H2,21,22,23);1-3H,4H2,(H3,14,15,16,17,18)/b;;21-16-;;
InChIKeyUCJSSEJZFFHWEJ-RJVJLZLXSA-N
XLogP15.85
TPSA565.31 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds29
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002345.75
LogP ≤ 515.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Analyze N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine?
The IUPAC name of N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine (CID 159886929) is N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine.
What is the SMILES notation for N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine?
The canonical SMILES for N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine is CC(=O)NC(CCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21)C1CC1.CC(=O)Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(NC(C)=O)C1CC1.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(N)C1CC1.Nc1ncnc2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCC(N)C2CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine?
The InChIKey is UCJSSEJZFFHWEJ-RJVJLZLXSA-N. The full InChI is InChI=1S/C22H23BrN6O4S.C20H21BrN6O3S.2C18H19BrN6O2S.C12H8BrN5O2S/c1-11(30)26-15(13-3-4-13)5-6-29-21-19(20(24-9-25-21)27-12(2)31)28-22(29)34-18-8-17-16(7-14(18)23)32-10-33-17;1-10(28)25-13(11-2-3-11)4-5-27-19-17(18(22)23-8-24-19)26-20(27)31-16-7-15-14(6-12(16)21)29-9-30-15;19-10-5-12-13(27-8-26-12)6-14(10)28-18-23-15-16(21)22-7-25(17(15)24-18)4-3-11(20)9-1-2-9;19-10-5-12-13(27-8-26-12)6-14(10)28-18-24-15-16(21)22-7-23-17(15)25(18)4-3-11(20)9-1-2-9;13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12/h7-9,13,15H,3-6,10H2,1-2H3,(H,26,30)(H,24,25,27,31);6-8,11,13H,2-5,9H2,1H3,(H,25,28)(H2,22,23,24);5-7,9,11,21H,1-4,8,20H2,(H,23,24);5-7,9,11H,1-4,8,20H2,(H2,21,22,23);1-3H,4H2,(H3,14,15,16,17,18)/b;;21-16-;;.
What are the key properties of N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine?
N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine has a molecular weight of 2345.75 g/mol, XLogP of 15.85, 29 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine is sourced from PubChem (CID 159886929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).