pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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

C131H172Cl5N25Na5O25P5 — CID 162039109

IUPACpentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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
SMILESCP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H37ClN5O5P.4C26H35ClN5O5P.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;4*1-38(35,36)37-20-6-4-19(5-7-20)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-17-2-3-18(15-33)22(27)12-17;;;;;/h2-3,14,16,20-21,34H,4-13,15,17H2,1H3,(H,31,35)(H,36,37)(H,29,30,32);4*2-3,12,14,19-20,33H,4-11,13,15-16H2,1H3,(H,30,34)(H,35,36)(H,28,29,31);;;;;/q;;;;;5*+1/p-5
InChIKeyYXAMMHIWNZMFMB-UHFFFAOYSA-I
MW2944.05 g/mol
LogP2.74
Rot. Bonds45

About pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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

pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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 (PubChem CID 162039109) has the molecular formula C131H172Cl5N25Na5O25P5 and a molecular weight of 2944.05 g/mol. Its IUPAC name is pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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.

Molecular Properties

Compound Namepentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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
PubChem CID162039109
Molecular FormulaC131H172Cl5N25Na5O25P5
Molecular Weight2944.05 g/mol
Exact Mass2939.96
IUPAC Namepentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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
SMILESCP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H37ClN5O5P.4C26H35ClN5O5P.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;4*1-38(35,36)37-20-6-4-19(5-7-20)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-17-2-3-18(15-33)22(27)12-17;;;;;/h2-3,14,16,20-21,34H,4-13,15,17H2,1H3,(H,31,35)(H,36,37)(H,29,30,32);4*2-3,12,14,19-20,33H,4-11,13,15-16H2,1H3,(H,30,34)(H,35,36)(H,28,29,31);;;;;/q;;;;;5*+1/p-5
InChIKeyYXAMMHIWNZMFMB-UHFFFAOYSA-I
XLogP2.74
TPSA698.70 Ų
H-Bond Donors15
H-Bond Acceptors45
Rotatable Bonds45
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002944.05
LogP ≤ 52.74
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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?
The IUPAC name of pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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 (CID 162039109) is pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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.
What is the SMILES notation for pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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?
The canonical SMILES for pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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 is CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CP(=O)([O-])OC1CCC(NC(=O)c2cnc(N3CCC4(CC4)C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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?
The InChIKey is YXAMMHIWNZMFMB-UHFFFAOYSA-I. The full InChI is InChI=1S/C27H37ClN5O5P.4C26H35ClN5O5P.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;4*1-38(35,36)37-20-6-4-19(5-7-20)30-24(34)21-14-29-25(32-11-10-26(16-32)8-9-26)31-23(21)28-13-17-2-3-18(15-33)22(27)12-17;;;;;/h2-3,14,16,20-21,34H,4-13,15,17H2,1H3,(H,31,35)(H,36,37)(H,29,30,32);4*2-3,12,14,19-20,33H,4-11,13,15-16H2,1H3,(H,30,34)(H,35,36)(H,28,29,31);;;;;/q;;;;;5*+1/p-5.
What are the key properties of pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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?
pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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 has a molecular weight of 2944.05 g/mol, XLogP of 2.74, 45 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;tetrakis([4-[[2-(5-azaspiro[2.4]heptan-5-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 is sourced from PubChem (CID 162039109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).