sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide

C45H54Cl2N13NaO10 — CID 159649766

About sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide

sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide (PubChem CID 159649766) has the molecular formula C45H54Cl2N13NaO10 and a molecular weight of 1030.90 g/mol. Its IUPAC name is sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide.

Molecular Properties

• Compound Name: sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide
• PubChem CID: 159649766
• Molecular Formula: C45H54Cl2N13NaO10
• Molecular Weight: 1030.90 g/mol
• Exact Mass: 1029.34
• IUPAC Name: sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide
• SMILES: Cn1c(C(N)C(CO)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(C(N)C2COC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.[NH-]O.[Na+]
• InChI: InChI=1S/C25H29ClN6O5.C20H23ClN6O4.H2NO.Na/c1-25(2,3)37-24(35)32-14(9-15-16(26)7-6-8-17(15)32)10-31-22(33)19-21(30(5)23(31)34)28-20(29(19)4)18(27)13-11-36-12-13;1-25-16-18(24-17(25)15(22)10(8-28)9-29)26(2)20(31)27(19(16)30)7-11-6-12-13(21)4-3-5-14(12)23-11;1-2;/h6-9,13,18H,10-12,27H2,1-5H3;3-6,10,15,23,28-29H,7-9,22H2,1-2H3;1-2H;/q;;-1;+1
• InChIKey: MRKGXGABQYVYQQ-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 316.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.90
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide?

The IUPAC name of sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide (CID 159649766) is sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide.

What is the SMILES notation for sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide?

The canonical SMILES for sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide is Cn1c(C(N)C(CO)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(C(N)C2COC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.[NH-]O.[Na+].

What is the InChIKey of sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide?

The InChIKey is MRKGXGABQYVYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O5.C20H23ClN6O4.H2NO.Na/c1-25(2,3)37-24(35)32-14(9-15-16(26)7-6-8-17(15)32)10-31-22(33)19-21(30(5)23(31)34)28-20(29(19)4)18(27)13-11-36-12-13;1-25-16-18(24-17(25)15(22)10(8-28)9-29)26(2)20(31)27(19(16)30)7-11-6-12-13(21)4-3-5-14(12)23-11;1-2;/h6-9,13,18H,10-12,27H2,1-5H3;3-6,10,15,23,28-29H,7-9,22H2,1-2H3;1-2H;/q;;-1;+1.

What are the key properties of sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide?

sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide has a molecular weight of 1030.90 g/mol, XLogP of 0.17, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[[8-[amino(oxetan-3-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;hydroxyazanide is sourced from PubChem (CID 159649766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).