2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid

C36H36N5O18P3 — CID 121487691

IUPAC2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid
SMILESC/N=c1\ccc2c(-c3ccc(C(=O)NCC#Cc4cn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]5O)c(=O)[nH]c4=O)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C36H36N5O18P3/c1-37-21-7-10-25-29(14-21)57-30-15-22(40(2)3)8-11-26(30)31(25)24-9-6-19(13-27(24)35(45)46)32(43)38-12-4-5-20-17-41(36(47)39-33(20)44)34-28(42)16-23(56-34)18-55-61(51,52)59-62(53,54)58-60(48,49)50/h6-11,13-15,17,23,28,34,42H,12,16,18H2,1-3H3,(H,38,43)(H,45,46)(H,51,52)(H,53,54)(H,39,44,47)(H2,48,49,50)/b37-21+/t23-,28+,34+/m0/s1
InChIKeyXEVTZMXFJZOYBS-JQRKTMOOSA-N
MW919.62 g/mol
LogP2.12
Rot. Bonds13

About 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid

2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid (PubChem CID 121487691) has the molecular formula C36H36N5O18P3 and a molecular weight of 919.62 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid
PubChem CID121487691
Molecular FormulaC36H36N5O18P3
Molecular Weight919.62 g/mol
Exact Mass919.13
IUPAC Name2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid
SMILESC/N=c1\ccc2c(-c3ccc(C(=O)NCC#Cc4cn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]5O)c(=O)[nH]c4=O)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C36H36N5O18P3/c1-37-21-7-10-25-29(14-21)57-30-15-22(40(2)3)8-11-26(30)31(25)24-9-6-19(13-27(24)35(45)46)32(43)38-12-4-5-20-17-41(36(47)39-33(20)44)34-28(42)16-23(56-34)18-55-61(51,52)59-62(53,54)58-60(48,49)50/h6-11,13-15,17,23,28,34,42H,12,16,18H2,1-3H3,(H,38,43)(H,45,46)(H,51,52)(H,53,54)(H,39,44,47)(H2,48,49,50)/b37-21+/t23-,28+,34+/m0/s1
InChIKeyXEVTZMXFJZOYBS-JQRKTMOOSA-N
XLogP2.12
TPSA339.28 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.62
LogP ≤ 52.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid?
The IUPAC name of 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid (CID 121487691) is 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid is C/N=c1\ccc2c(-c3ccc(C(=O)NCC#Cc4cn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]5O)c(=O)[nH]c4=O)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid?
The InChIKey is XEVTZMXFJZOYBS-JQRKTMOOSA-N. The full InChI is InChI=1S/C36H36N5O18P3/c1-37-21-7-10-25-29(14-21)57-30-15-22(40(2)3)8-11-26(30)31(25)24-9-6-19(13-27(24)35(45)46)32(43)38-12-4-5-20-17-41(36(47)39-33(20)44)34-28(42)16-23(56-34)18-55-61(51,52)59-62(53,54)58-60(48,49)50/h6-11,13-15,17,23,28,34,42H,12,16,18H2,1-3H3,(H,38,43)(H,45,46)(H,51,52)(H,53,54)(H,39,44,47)(H2,48,49,50)/b37-21+/t23-,28+,34+/m0/s1.
What are the key properties of 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid?
2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid has a molecular weight of 919.62 g/mol, XLogP of 2.12, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid is sourced from PubChem (CID 121487691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).