(E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide

C29H47N7O5 — CID 135573619

About (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide

(E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide (PubChem CID 135573619) has the molecular formula C29H47N7O5 and a molecular weight of 573.74 g/mol. Its IUPAC name is (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide
• PubChem CID: 135573619
• Molecular Formula: C29H47N7O5
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.36
• IUPAC Name: (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide
• SMILES: CC(C)C/C=C/CCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(/N=C2\N=CNC3=NC=NC32)C(O)C1O
• InChI: InChI=1S/C29H47N7O5/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-15-21(37)30-16-22(38)35-23-20(3)41-29(26(40)25(23)39)36-28-24-27(32-17-31-24)33-18-34-28/h10,12,17-20,23-26,29,39-40H,4-9,11,13-16H2,1-3H3,(H,30,37)(H,35,38)(H,31,32,33,34,36)/b12-10+
• InChIKey: PMIXOCTUQKATDX-ZRDIBKRKSA-N
• XLogP: 2.01
• TPSA: 169.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide?

The IUPAC name of (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide (CID 135573619) is (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide.

What is the SMILES notation for (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide?

The canonical SMILES for (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide is CC(C)C/C=C/CCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(/N=C2\N=CNC3=NC=NC32)C(O)C1O.

What is the InChIKey of (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide?

The InChIKey is PMIXOCTUQKATDX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H47N7O5/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-15-21(37)30-16-22(38)35-23-20(3)41-29(26(40)25(23)39)36-28-24-27(32-17-31-24)33-18-34-28/h10,12,17-20,23-26,29,39-40H,4-9,11,13-16H2,1-3H3,(H,30,37)(H,35,38)(H,31,32,33,34,36)/b12-10+.

What are the key properties of (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide?

(E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide has a molecular weight of 573.74 g/mol, XLogP of 2.01, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide is sourced from PubChem (CID 135573619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).