pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde

C131H175F2N25Na5O25P5 — CID 161380795

About pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde

pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde (PubChem CID 161380795) has the molecular formula C131H175F2N25Na5O25P5 and a molecular weight of 2807.81 g/mol. Its IUPAC name is pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde.

Molecular Properties

• Compound Name: pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde
• PubChem CID: 161380795
• Molecular Formula: C131H175F2N25Na5O25P5
• Molecular Weight: 2807.81 g/mol
• Exact Mass: 2806.13
• IUPAC Name: pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde
• SMILES: C=O.C=O.C=O.Cc1cc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)ccc1CO.Cc1cc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)ccc1CO.Cc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)cc1C.Cc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)cc1F.Cc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)cc1F.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C26H36N5O5P.C26H36N5O4P.2C25H33FN5O4P.3CH2O.5Na/c2*1-16-9-17(3-4-18(16)15-32)11-27-24-23(12-28-26(30-24)31-13-19-10-20(19)14-31)25(33)29-21-5-7-22(8-6-21)36-37(2,34)35;1-16-4-5-18(10-17(16)2)12-27-24-23(13-28-26(30-24)31-14-19-11-20(19)15-31)25(32)29-21-6-8-22(9-7-21)35-36(3,33)34;2*1-15-3-4-16(9-22(15)26)11-27-23-21(12-28-25(30-23)31-13-17-10-18(17)14-31)24(32)29-19-5-7-20(8-6-19)35-36(2,33)34;3*1-2;;;;;/h2*3-4,9,12,19-22,32H,5-8,10-11,13-15H2,1-2H3,(H,29,33)(H,34,35)(H,27,28,30);4-5,10,13,19-22H,6-9,11-12,14-15H2,1-3H3,(H,29,32)(H,33,34)(H,27,28,30);2*3-4,9,12,17-20H,5-8,10-11,13-14H2,1-2H3,(H,29,32)(H,33,34)(H,27,28,30);3*1H2;;;;;/q;;;;;;;;5*+1/p-5
• InChIKey: VRRSDAZQOZOXOZ-UHFFFAOYSA-I
• XLogP: -0.49
• TPSA: 689.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 42
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2807.81
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde?

The IUPAC name of pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde (CID 161380795) is pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde.

What is the SMILES notation for pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde?

The canonical SMILES for pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde is C=O.C=O.C=O.Cc1cc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)ccc1CO.Cc1cc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)ccc1CO.Cc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)cc1C.Cc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)cc1F.Cc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(C)(=O)[O-])CC2)cc1F.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde?

The InChIKey is VRRSDAZQOZOXOZ-UHFFFAOYSA-I. The full InChI is InChI=1S/2C26H36N5O5P.C26H36N5O4P.2C25H33FN5O4P.3CH2O.5Na/c2*1-16-9-17(3-4-18(16)15-32)11-27-24-23(12-28-26(30-24)31-13-19-10-20(19)14-31)25(33)29-21-5-7-22(8-6-21)36-37(2,34)35;1-16-4-5-18(10-17(16)2)12-27-24-23(13-28-26(30-24)31-14-19-11-20(19)15-31)25(32)29-21-6-8-22(9-7-21)35-36(3,33)34;2*1-15-3-4-16(9-22(15)26)11-27-23-21(12-28-25(30-23)31-13-17-10-18(17)14-31)24(32)29-19-5-7-20(8-6-19)35-36(2,33)34;3*1-2;;;;;/h2*3-4,9,12,19-22,32H,5-8,10-11,13-15H2,1-2H3,(H,29,33)(H,34,35)(H,27,28,30);4-5,10,13,19-22H,6-9,11-12,14-15H2,1-3H3,(H,29,32)(H,33,34)(H,27,28,30);2*3-4,9,12,17-20H,5-8,10-11,13-14H2,1-2H3,(H,29,32)(H,33,34)(H,27,28,30);3*1H2;;;;;/q;;;;;;;;5*+1/p-5.

What are the key properties of pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde?

pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde has a molecular weight of 2807.81 g/mol, XLogP of -0.49, 42 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);formaldehyde is sourced from PubChem (CID 161380795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).