2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide

C83H123Cl3N16O23 — CID 167627579

About 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide

2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide (PubChem CID 167627579) has the molecular formula C83H123Cl3N16O23 and a molecular weight of 1819.34 g/mol. Its IUPAC name is 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide
• PubChem CID: 167627579
• Molecular Formula: C83H123Cl3N16O23
• Molecular Weight: 1819.34 g/mol
• Exact Mass: 1816.80
• IUPAC Name: 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide
• SMILES: Cc1nc2c(c(CNC(=O)C3CCC(C(=O)NCCOCCOCCCCCCCl)CC3)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(c(C(=O)NCCOCCOCCCCCCCl)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(c(CNC(=O)c3ccc(C(=O)NCCOCCOCCCCCCCl)cc3)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C31H48ClN5O8.C30H41ClN6O8.C22H34ClN5O7/c1-20-35-28-27(31(42)36-20)23(18-37(28)26-16-24(39)25(19-38)45-26)17-34-30(41)22-8-6-21(7-9-22)29(40)33-11-13-44-15-14-43-12-5-3-2-4-10-32;31-9-3-1-2-4-11-43-13-14-44-12-10-33-27(40)19-5-7-20(8-6-19)28(41)34-16-21-17-37(24-15-22(39)23(18-38)45-24)26-25(21)29(42)36-30(32)35-26;23-5-3-1-2-4-7-33-9-10-34-8-6-25-20(31)14-12-28(17-11-15(30)16(13-29)35-17)19-18(14)21(32)27-22(24)26-19/h18,21-22,24-26,38-39H,2-17,19H2,1H3,(H,33,40)(H,34,41)(H,35,36,42);5-8,17,22-24,38-39H,1-4,9-16,18H2,(H,33,40)(H,34,41)(H3,32,35,36,42);12,15-17,29-30H,1-11,13H2,(H,25,31)(H3,24,26,27,32)/t21?,22?,24?,25-,26-;22?,23-,24-;15?,16-,17-/m111/s1
• InChIKey: NIDUVXMMLCVJMH-QWQUZSOYSA-N
• XLogP: 3.99
• TPSA: 554.03 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 51
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.34
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide?

The IUPAC name of 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide (CID 167627579) is 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide.

What is the SMILES notation for 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide?

The canonical SMILES for 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide is Cc1nc2c(c(CNC(=O)C3CCC(C(=O)NCCOCCOCCCCCCCl)CC3)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(c(C(=O)NCCOCCOCCCCCCCl)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(c(CNC(=O)c3ccc(C(=O)NCCOCCOCCCCCCCl)cc3)cn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide?

The InChIKey is NIDUVXMMLCVJMH-QWQUZSOYSA-N. The full InChI is InChI=1S/C31H48ClN5O8.C30H41ClN6O8.C22H34ClN5O7/c1-20-35-28-27(31(42)36-20)23(18-37(28)26-16-24(39)25(19-38)45-26)17-34-30(41)22-8-6-21(7-9-22)29(40)33-11-13-44-15-14-43-12-5-3-2-4-10-32;31-9-3-1-2-4-11-43-13-14-44-12-10-33-27(40)19-5-7-20(8-6-19)28(41)34-16-21-17-37(24-15-22(39)23(18-38)45-24)26-25(21)29(42)36-30(32)35-26;23-5-3-1-2-4-7-33-9-10-34-8-6-25-20(31)14-12-28(17-11-15(30)16(13-29)35-17)19-18(14)21(32)27-22(24)26-19/h18,21-22,24-26,38-39H,2-17,19H2,1H3,(H,33,40)(H,34,41)(H,35,36,42);5-8,17,22-24,38-39H,1-4,9-16,18H2,(H,33,40)(H,34,41)(H3,32,35,36,42);12,15-17,29-30H,1-11,13H2,(H,25,31)(H3,24,26,27,32)/t21?,22?,24?,25-,26-;22?,23-,24-;15?,16-,17-/m111/s1.

What are the key properties of 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide?

2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide has a molecular weight of 1819.34 g/mol, XLogP of 3.99, 51 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-N-[[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]benzene-1,4-dicarboxamide;1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-N-[[7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 167627579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).