bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate

C40H54N12O4 — CID 90667035

IUPACbis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate
SMILESNc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIInChI=1S/C40H54N12O4/c41-39-47-35(45-27-13-14-27)33-37(49-39)51(23-43-33)29-17-11-25(19-29)21-55-31(53)9-7-5-3-1-2-4-6-8-10-32(54)56-22-26-12-18-30(20-26)52-24-44-34-36(46-28-15-16-28)48-40(42)50-38(34)52/h11-12,17-18,23-30H,1-10,13-16,19-22H2,(H3,41,45,47,49)(H3,42,46,48,50)/t25-,26-,29+,30+/m1/s1
InChIKeyOBBWISLGLZRWIF-HHGOQMMWSA-N
MW766.95 g/mol
LogP6.20
Rot. Bonds21

About bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate

bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate (PubChem CID 90667035) has the molecular formula C40H54N12O4 and a molecular weight of 766.95 g/mol. Its IUPAC name is bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate.

Molecular Properties

Compound Namebis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate
PubChem CID90667035
Molecular FormulaC40H54N12O4
Molecular Weight766.95 g/mol
Exact Mass766.44
IUPAC Namebis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate
SMILESNc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIInChI=1S/C40H54N12O4/c41-39-47-35(45-27-13-14-27)33-37(49-39)51(23-43-33)29-17-11-25(19-29)21-55-31(53)9-7-5-3-1-2-4-6-8-10-32(54)56-22-26-12-18-30(20-26)52-24-44-34-36(46-28-15-16-28)48-40(42)50-38(34)52/h11-12,17-18,23-30H,1-10,13-16,19-22H2,(H3,41,45,47,49)(H3,42,46,48,50)/t25-,26-,29+,30+/m1/s1
InChIKeyOBBWISLGLZRWIF-HHGOQMMWSA-N
XLogP6.20
TPSA215.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate?
The IUPAC name of bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate (CID 90667035) is bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate.
What is the SMILES notation for bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate?
The canonical SMILES for bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate is Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1.
What is the InChIKey of bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate?
The InChIKey is OBBWISLGLZRWIF-HHGOQMMWSA-N. The full InChI is InChI=1S/C40H54N12O4/c41-39-47-35(45-27-13-14-27)33-37(49-39)51(23-43-33)29-17-11-25(19-29)21-55-31(53)9-7-5-3-1-2-4-6-8-10-32(54)56-22-26-12-18-30(20-26)52-24-44-34-36(46-28-15-16-28)48-40(42)50-38(34)52/h11-12,17-18,23-30H,1-10,13-16,19-22H2,(H3,41,45,47,49)(H3,42,46,48,50)/t25-,26-,29+,30+/m1/s1.
What are the key properties of bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate?
bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate has a molecular weight of 766.95 g/mol, XLogP of 6.20, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate is sourced from PubChem (CID 90667035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).