pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)

C129H168Cl5N25Na5O27P5 — CID 158816781

IUPACpentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)
SMILESCP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H37ClN5O5P.2C26H35ClN5O6P.2C25H33ClN5O5P.5Na/c1-39(36,37)38-21-6-4-20(5-7-21)31-25(35)22-16-30-26(33-12-10-27(8-9-27)11-13-33)32-24(22)29-15-18-2-3-19(17-34)23(28)14-18;2*1-39(36,37)38-19-6-4-18(5-7-19)30-25(35)21-11-29-26(32-12-17-9-20(17)23(32)14-34)31-24(21)28-10-15-2-3-16(13-33)22(27)8-15;2*1-37(34,35)36-20-6-4-19(5-7-20)29-24(33)21-11-28-25(31-12-17-9-18(17)13-31)30-23(21)27-10-15-2-3-16(14-32)22(26)8-15;;;;;/h2-3,14,16,20-21,34H,4-13,15,17H2,1H3,(H,31,35)(H,36,37)(H,29,30,32);2*2-3,8,11,17-20,23,33-34H,4-7,9-10,12-14H2,1H3,(H,30,35)(H,36,37)(H,28,29,31);2*2-3,8,11,17-20,32H,4-7,9-10,12-14H2,1H3,(H,29,33)(H,34,35)(H,27,28,30);;;;;/q;;;;;5*+1/p-5
InChIKeyIVJGOZUWQYZUCQ-UHFFFAOYSA-I
MW2948.00 g/mol
LogP-0.68
Rot. Bonds47

About pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)

pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate) (PubChem CID 158816781) has the molecular formula C129H168Cl5N25Na5O27P5 and a molecular weight of 2948.00 g/mol. Its IUPAC name is pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate).

Molecular Properties

Compound Namepentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)
PubChem CID158816781
Molecular FormulaC129H168Cl5N25Na5O27P5
Molecular Weight2948.00 g/mol
Exact Mass2943.92
IUPAC Namepentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)
SMILESCP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H37ClN5O5P.2C26H35ClN5O6P.2C25H33ClN5O5P.5Na/c1-39(36,37)38-21-6-4-20(5-7-21)31-25(35)22-16-30-26(33-12-10-27(8-9-27)11-13-33)32-24(22)29-15-18-2-3-19(17-34)23(28)14-18;2*1-39(36,37)38-19-6-4-18(5-7-19)30-25(35)21-11-29-26(32-12-17-9-20(17)23(32)14-34)31-24(21)28-10-15-2-3-16(13-33)22(27)8-15;2*1-37(34,35)36-20-6-4-19(5-7-20)29-24(33)21-11-28-25(31-12-17-9-18(17)13-31)30-23(21)27-10-15-2-3-16(14-32)22(26)8-15;;;;;/h2-3,14,16,20-21,34H,4-13,15,17H2,1H3,(H,31,35)(H,36,37)(H,29,30,32);2*2-3,8,11,17-20,23,33-34H,4-7,9-10,12-14H2,1H3,(H,30,35)(H,36,37)(H,28,29,31);2*2-3,8,11,17-20,32H,4-7,9-10,12-14H2,1H3,(H,29,33)(H,34,35)(H,27,28,30);;;;;/q;;;;;5*+1/p-5
InChIKeyIVJGOZUWQYZUCQ-UHFFFAOYSA-I
XLogP-0.68
TPSA739.16 Ų
H-Bond Donors17
H-Bond Acceptors47
Rotatable Bonds47
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002948.00
LogP ≤ 5-0.68
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate) with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 158030764
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cyclohexylpyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 158464729
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;formaldehyde
CID 158877926
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 158928901
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxylic acid
CID 159246489
tris(2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
CID 159289009
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(cyclohexylmethyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 159850002
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
CID 159928275
4-aminocyclohexan-1-ol;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 160771417
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 161026638
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
bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide);2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;piperidin-4-ylmethanamine
CID 161684021

Frequently Asked Questions

What is the IUPAC name of pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)?
The IUPAC name of pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate) (CID 158816781) is pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate).
What is the SMILES notation for pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)?
The canonical SMILES for pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate) is CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)?
The InChIKey is IVJGOZUWQYZUCQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C27H37ClN5O5P.2C26H35ClN5O6P.2C25H33ClN5O5P.5Na/c1-39(36,37)38-21-6-4-20(5-7-21)31-25(35)22-16-30-26(33-12-10-27(8-9-27)11-13-33)32-24(22)29-15-18-2-3-19(17-34)23(28)14-18;2*1-39(36,37)38-19-6-4-18(5-7-19)30-25(35)21-11-29-26(32-12-17-9-20(17)23(32)14-34)31-24(21)28-10-15-2-3-16(13-33)22(27)8-15;2*1-37(34,35)36-20-6-4-19(5-7-20)29-24(33)21-11-28-25(31-12-17-9-18(17)13-31)30-23(21)27-10-15-2-3-16(14-32)22(26)8-15;;;;;/h2-3,14,16,20-21,34H,4-13,15,17H2,1H3,(H,31,35)(H,36,37)(H,29,30,32);2*2-3,8,11,17-20,23,33-34H,4-7,9-10,12-14H2,1H3,(H,30,35)(H,36,37)(H,28,29,31);2*2-3,8,11,17-20,32H,4-7,9-10,12-14H2,1H3,(H,29,33)(H,34,35)(H,27,28,30);;;;;/q;;;;;5*+1/p-5.
What are the key properties of pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate)?
pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate) has a molecular weight of 2948.00 g/mol, XLogP of -0.68, 47 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;bis([4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate);[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate;bis([4-[[4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbonyl]amino]cyclohexyl]oxy-methylphosphinate) is sourced from PubChem (CID 158816781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).