[7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium

C42H54N5O17P4+ — CID 160562017

IUPAC[7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(c1)P(=O)(O)C1=CC(=[N+](CC)CC)C=CC1=C2c1ccc(OCC(=O)NC/C=C/c2cn([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C42H53N5O17P4/c1-5-45(6-2)30-13-17-34-37(22-30)65(52,53)38-23-31(46(7-3)8-4)14-18-35(38)40(34)27-11-15-33(16-12-27)61-26-39(49)43-19-9-10-28-24-47(42(51)44-41(28)50)32-20-29(36(48)21-32)25-62-67(57,58)64-68(59,60)63-66(54,55)56/h9-18,22-24,29,32,36,48H,5-8,19-21,25-26H2,1-4H3,(H6-,43,44,49,50,51,52,53,54,55,56,57,58,59,60)/p+1/b10-9+/t29-,32-,36?/m1/s1
InChIKeyCRYRPDLTTOEVIE-MVGWCTHISA-O
MW1024.81 g/mol
LogP3.90
Rot. Bonds20

About [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium

[7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium (PubChem CID 160562017) has the molecular formula C42H54N5O17P4+ and a molecular weight of 1024.81 g/mol. Its IUPAC name is [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium
PubChem CID160562017
Molecular FormulaC42H54N5O17P4+
Molecular Weight1024.81 g/mol
Exact Mass1024.25
IUPAC Name[7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(c1)P(=O)(O)C1=CC(=[N+](CC)CC)C=CC1=C2c1ccc(OCC(=O)NC/C=C/c2cn([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C42H53N5O17P4/c1-5-45(6-2)30-13-17-34-37(22-30)65(52,53)38-23-31(46(7-3)8-4)14-18-35(38)40(34)27-11-15-33(16-12-27)61-26-39(49)43-19-9-10-28-24-47(42(51)44-41(28)50)32-20-29(36(48)21-32)25-62-67(57,58)64-68(59,60)63-66(54,55)56/h9-18,22-24,29,32,36,48H,5-8,19-21,25-26H2,1-4H3,(H6-,43,44,49,50,51,52,53,54,55,56,57,58,59,60)/p+1/b10-9+/t29-,32-,36?/m1/s1
InChIKeyCRYRPDLTTOEVIE-MVGWCTHISA-O
XLogP3.90
TPSA316.79 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.81
LogP ≤ 53.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium with MolForge

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Related Compounds

[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093
5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 167320726
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175676180
[[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163978828
[[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167320717
[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487756
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
CID 87413702
CID 87413702
[[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 121487610
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
CID 58332774
[[(2R,3R,5R)-5-[5-[(E)-3-[6-[5-[(3aR,4R,6aS)-4-methyl-2-oxo-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89330677

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium?
The IUPAC name of [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium (CID 160562017) is [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium.
What is the SMILES notation for [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium?
The canonical SMILES for [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(c1)P(=O)(O)C1=CC(=[N+](CC)CC)C=CC1=C2c1ccc(OCC(=O)NC/C=C/c2cn([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium?
The InChIKey is CRYRPDLTTOEVIE-MVGWCTHISA-O. The full InChI is InChI=1S/C42H53N5O17P4/c1-5-45(6-2)30-13-17-34-37(22-30)65(52,53)38-23-31(46(7-3)8-4)14-18-35(38)40(34)27-11-15-33(16-12-27)61-26-39(49)43-19-9-10-28-24-47(42(51)44-41(28)50)32-20-29(36(48)21-32)25-62-67(57,58)64-68(59,60)63-66(54,55)56/h9-18,22-24,29,32,36,48H,5-8,19-21,25-26H2,1-4H3,(H6-,43,44,49,50,51,52,53,54,55,56,57,58,59,60)/p+1/b10-9+/t29-,32-,36?/m1/s1.
What are the key properties of [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium?
[7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium has a molecular weight of 1024.81 g/mol, XLogP of 3.90, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-5-hydroxy-10-[4-[2-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]phenyl]-5-oxoacridophosphin-3-ylidene]-diethylazanium is sourced from PubChem (CID 160562017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).