N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane

C36H58Cl2N6O9 — CID 166130846

About N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane

N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane (PubChem CID 166130846) has the molecular formula C36H58Cl2N6O9 and a molecular weight of 789.80 g/mol. Its IUPAC name is N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane.

Molecular Properties

• Compound Name: N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane
• PubChem CID: 166130846
• Molecular Formula: C36H58Cl2N6O9
• Molecular Weight: 789.80 g/mol
• Exact Mass: 788.36
• IUPAC Name: N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane
• SMILES: CCCCCCl.Nc1nc2c(c(C#CCOCCNC(=O)CCCC(=O)NCCOCCOCCCCCCCl)cn2C2CC(O)C(CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C31H47ClN6O9.C5H11Cl/c32-10-3-1-2-4-13-45-17-18-46-16-12-35-26(42)9-5-8-25(41)34-11-15-44-14-6-7-22-20-38(27-19-23(40)24(21-39)47-27)29-28(22)30(43)37-31(33)36-29;1-2-3-4-5-6/h20,23-24,27,39-40H,1-5,8-19,21H2,(H,34,41)(H,35,42)(H3,33,36,37,43);2-5H2,1H3
• InChIKey: MLBMZKQJZPGQDV-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 212.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.80
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane?

The IUPAC name of N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane (CID 166130846) is N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane.

What is the SMILES notation for N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane?

The canonical SMILES for N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane is CCCCCCl.Nc1nc2c(c(C#CCOCCNC(=O)CCCC(=O)NCCOCCOCCCCCCCl)cn2C2CC(O)C(CO)O2)c(=O)[nH]1.

What is the InChIKey of N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane?

The InChIKey is MLBMZKQJZPGQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN6O9.C5H11Cl/c32-10-3-1-2-4-13-45-17-18-46-16-12-35-26(42)9-5-8-25(41)34-11-15-44-14-6-7-22-20-38(27-19-23(40)24(21-39)47-27)29-28(22)30(43)37-31(33)36-29;1-2-3-4-5-6/h20,23-24,27,39-40H,1-5,8-19,21H2,(H,34,41)(H,35,42)(H3,33,36,37,43);2-5H2,1H3.

What are the key properties of N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane?

N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane has a molecular weight of 789.80 g/mol, XLogP of 2.97, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane is sourced from PubChem (CID 166130846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).