sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide

C86H115BrClN22NaO9 — CID 161493872

About sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide

sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide (PubChem CID 161493872) has the molecular formula C86H115BrClN22NaO9 and a molecular weight of 1739.36 g/mol. Its IUPAC name is sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide
• PubChem CID: 161493872
• Molecular Formula: C86H115BrClN22NaO9
• Molecular Weight: 1739.36 g/mol
• Exact Mass: 1736.80
• IUPAC Name: sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide
• SMILES: C.CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3cc(CC#N)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CC(=O)O)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CC(=O)OC)ccc3OC)c12.COc1ccc(CC#N)cc1CBr.Nc1nc(Cl)c2[nH]ccc2n1.[Na+].[OH-]
• InChI: InChI=1S/C22H29N5O3.C21H26N6O.C21H27N5O3.C10H10BrNO.C6H5ClN4.C5H13N.CH4.Na.H2O/c1-4-5-6-10-24-21-20-17(25-22(23)26-21)9-11-27(20)14-16-12-15(13-19(28)30-3)7-8-18(16)29-2;1-3-4-5-11-24-20-19-17(25-21(23)26-20)9-12-27(19)14-16-13-15(8-10-22)6-7-18(16)28-2;1-3-4-5-9-23-20-19-16(24-21(22)25-20)8-10-26(19)13-15-11-14(12-18(27)28)6-7-17(15)29-2;1-13-10-3-2-8(4-5-12)6-9(10)7-11;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6;;;/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H3,23,24,25,26);6-7,9,12-13H,3-5,8,11,14H2,1-2H3,(H3,23,24,25,26);6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,27,28)(H3,22,23,24,25);2-3,6H,4,7H2,1H3;1-2,9H,(H2,8,10,11);2-6H2,1H3;1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: WFYILGHPUOKGEG-UHFFFAOYSA-M
• XLogP: 12.87
• TPSA: 477.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1739.36
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

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 sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide?

The IUPAC name of sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide (CID 161493872) is sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide.

What is the SMILES notation for sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide?

The canonical SMILES for sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide is C.CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3cc(CC#N)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CC(=O)O)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CC(=O)OC)ccc3OC)c12.COc1ccc(CC#N)cc1CBr.Nc1nc(Cl)c2[nH]ccc2n1.[Na+].[OH-].

What is the InChIKey of sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide?

The InChIKey is WFYILGHPUOKGEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29N5O3.C21H26N6O.C21H27N5O3.C10H10BrNO.C6H5ClN4.C5H13N.CH4.Na.H2O/c1-4-5-6-10-24-21-20-17(25-22(23)26-21)9-11-27(20)14-16-12-15(13-19(28)30-3)7-8-18(16)29-2;1-3-4-5-11-24-20-19-17(25-21(23)26-20)9-12-27(19)14-16-13-15(8-10-22)6-7-18(16)28-2;1-3-4-5-9-23-20-19-16(24-21(22)25-20)8-10-26(19)13-15-11-14(12-18(27)28)6-7-17(15)29-2;1-13-10-3-2-8(4-5-12)6-9(10)7-11;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6;;;/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H3,23,24,25,26);6-7,9,12-13H,3-5,8,11,14H2,1-2H3,(H3,23,24,25,26);6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,27,28)(H3,22,23,24,25);2-3,6H,4,7H2,1H3;1-2,9H,(H2,8,10,11);2-6H2,1H3;1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide?

sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide has a molecular weight of 1739.36 g/mol, XLogP of 12.87, 35 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide is sourced from PubChem (CID 161493872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).