[[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

C42H61N7O14P3+ — CID 100940178

IUPAC[[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCCCCCCNc1ccn([C@H]3CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O3)c(=O)n1)CCC2
InChIInChI=1S/C42H60N7O14P3/c1-5-49-35-25-37-33(23-31(35)28(2)26-42(49,3)4)45-32-22-29-12-10-19-47(34(29)24-36(32)61-37)20-11-13-39(50)44-18-9-7-6-8-17-43-38-16-21-48(41(51)46-38)40-15-14-30(60-40)27-59-65(55,56)63-66(57,58)62-64(52,53)54/h16,21-25,28,30,40H,5-15,17-20,26-27H2,1-4H3,(H5-,43,44,46,50,51,52,53,54,55,56,57,58)/p+1/t28?,30-,40+/m0/s1
InChIKeyRULWDSKMLKECGR-FDALGKOSSA-O
MW980.91 g/mol
LogP3.30
Rot. Bonds21

About [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

[[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (PubChem CID 100940178) has the molecular formula C42H61N7O14P3+ and a molecular weight of 980.91 g/mol. Its IUPAC name is [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.

Molecular Properties

Compound Name[[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
PubChem CID100940178
Molecular FormulaC42H61N7O14P3+
Molecular Weight980.91 g/mol
Exact Mass980.35
IUPAC Name[[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCCCCCCNc1ccn([C@H]3CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O3)c(=O)n1)CCC2
InChIInChI=1S/C42H60N7O14P3/c1-5-49-35-25-37-33(23-31(35)28(2)26-42(49,3)4)45-32-22-29-12-10-19-47(34(29)24-36(32)61-37)20-11-13-39(50)44-18-9-7-6-8-17-43-38-16-21-48(41(51)46-38)40-15-14-30(60-40)27-59-65(55,56)63-66(57,58)62-64(52,53)54/h16,21-25,28,30,40H,5-15,17-20,26-27H2,1-4H3,(H5-,43,44,46,50,51,52,53,54,55,56,57,58)/p+1/t28?,30-,40+/m0/s1
InChIKeyRULWDSKMLKECGR-FDALGKOSSA-O
XLogP3.30
TPSA284.89 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.91
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The IUPAC name of [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (CID 100940178) is [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.
What is the SMILES notation for [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The canonical SMILES for [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is CCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCCCCCCNc1ccn([C@H]3CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O3)c(=O)n1)CCC2.
What is the InChIKey of [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The InChIKey is RULWDSKMLKECGR-FDALGKOSSA-O. The full InChI is InChI=1S/C42H60N7O14P3/c1-5-49-35-25-37-33(23-31(35)28(2)26-42(49,3)4)45-32-22-29-12-10-19-47(34(29)24-36(32)61-37)20-11-13-39(50)44-18-9-7-6-8-17-43-38-16-21-48(41(51)46-38)40-15-14-30(60-40)27-59-65(55,56)63-66(57,58)62-64(52,53)54/h16,21-25,28,30,40H,5-15,17-20,26-27H2,1-4H3,(H5-,43,44,46,50,51,52,53,54,55,56,57,58)/p+1/t28?,30-,40+/m0/s1.
What are the key properties of [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
[[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid has a molecular weight of 980.91 g/mol, XLogP of 3.30, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,5R)-5-[4-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is sourced from PubChem (CID 100940178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).