[[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C48H56N6O15P3+ — CID 158468377

IUPAC[[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc(C(=O)NCCCCC#Cc2cn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3O)c(=O)nc2N)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C48H55N6O15P3/c1-28-22-31(15-16-34(28)40-37-23-29-11-6-18-52-20-8-13-35(41(29)52)43(37)67-44-36-14-9-21-53-19-7-12-30(42(36)53)24-38(40)44)46(56)50-17-5-3-2-4-10-32-26-54(48(57)51-45(32)49)47-39(55)25-33(66-47)27-65-71(61,62)69-72(63,64)68-70(58,59)60/h15-16,22-24,26,33,39,47,55H,2-3,5-9,11-14,17-21,25,27H2,1H3,(H6-,49,50,51,56,57,58,59,60,61,62,63,64)/p+1
InChIKeyHGAVBHJUJVVVLA-UHFFFAOYSA-O
MW1049.92 g/mol
LogP3.51
Rot. Bonds14

About [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158468377) has the molecular formula C48H56N6O15P3+ and a molecular weight of 1049.92 g/mol. Its IUPAC name is [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID158468377
Molecular FormulaC48H56N6O15P3+
Molecular Weight1049.92 g/mol
Exact Mass1049.30
IUPAC Name[[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc(C(=O)NCCCCC#Cc2cn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3O)c(=O)nc2N)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C48H55N6O15P3/c1-28-22-31(15-16-34(28)40-37-23-29-11-6-18-52-20-8-13-35(41(29)52)43(37)67-44-36-14-9-21-53-19-7-12-30(42(36)53)24-38(40)44)46(56)50-17-5-3-2-4-10-32-26-54(48(57)51-45(32)49)47-39(55)25-33(66-47)27-65-71(61,62)69-72(63,64)68-70(58,59)60/h15-16,22-24,26,33,39,47,55H,2-3,5-9,11-14,17-21,25,27H2,1H3,(H6-,49,50,51,56,57,58,59,60,61,62,63,64)/p+1
InChIKeyHGAVBHJUJVVVLA-UHFFFAOYSA-O
XLogP3.51
TPSA294.77 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.92
LogP ≤ 53.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487842
[[[(2R,5R)-5-[4-amino-5-[3-[[2-methylidene-6-[4-methyl-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]-6-oxohexoxy]carbonylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159718944
5-[[3-[1-[3-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 10214143
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-(2-sulfanylethylcarbamoyl)benzoate
CID 177408218
methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
[[(2S,5R)-5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487847
diamino [[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-aminooxyphosphoryl]oxy-aminooxyphosphoryl] phosphate
CID 146034905
4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 71585312
methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
4-[2-[[3-[[(E)-4-[4-amino-7-[(2R,5R)-4-cyclopropyloxy-5-[[[dimethoxyphosphoryloxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxymethyl]-2-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-enyl]amino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 163953164
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392

Frequently Asked Questions

What is the IUPAC name of [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 158468377) is [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cc(C(=O)NCCCCC#Cc2cn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3O)c(=O)nc2N)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is HGAVBHJUJVVVLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H55N6O15P3/c1-28-22-31(15-16-34(28)40-37-23-29-11-6-18-52-20-8-13-35(41(29)52)43(37)67-44-36-14-9-21-53-19-7-12-30(42(36)53)24-38(40)44)46(56)50-17-5-3-2-4-10-32-26-54(48(57)51-45(32)49)47-39(55)25-33(66-47)27-65-71(61,62)69-72(63,64)68-70(58,59)60/h15-16,22-24,26,33,39,47,55H,2-3,5-9,11-14,17-21,25,27H2,1H3,(H6-,49,50,51,56,57,58,59,60,61,62,63,64)/p+1.
What are the key properties of [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1049.92 g/mol, XLogP of 3.51, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158468377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).