4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate

C44H46N8O18P3- — CID 158865277

About 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate

4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate (PubChem CID 158865277) has the molecular formula C44H46N8O18P3- and a molecular weight of 1067.81 g/mol. Its IUPAC name is 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate
• PubChem CID: 158865277
• Molecular Formula: C44H46N8O18P3-
• Molecular Weight: 1067.81 g/mol
• Exact Mass: 1067.21
• IUPAC Name: 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate
• SMILES: CC/N=c1\ccc2c(-c3cc(C(=O)NCC#Cc4ccc(C/N=C5\C=CN([C@H]6C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)C(N)N5)c([N+](=O)[O-])c4)ccc3C(=O)[O-])c3ccc(N(C)C)cc3oc-2c1
• InChI: InChI=1S/C44H47N8O18P3/c1-4-46-28-10-13-31-36(20-28)67-37-21-29(50(2)3)11-14-32(37)41(31)33-19-26(9-12-30(33)43(55)56)42(54)47-16-5-6-25-7-8-27(34(18-25)52(57)58)23-48-39-15-17-51(44(45)49-39)40-22-35(53)38(68-40)24-66-72(62,63)70-73(64,65)69-71(59,60)61/h7-15,17-21,35,38,40,44,53H,4,16,22-24,45H2,1-3H3,(H,47,54)(H,48,49)(H,55,56)(H,62,63)(H,64,65)(H2,59,60,61)/p-1/b46-28+/t35-,38-,40-,44?/m1/s1
• InChIKey: JBDPMGMTZDODEY-GBSJEGDNSA-M
• XLogP: 2.62
• TPSA: 384.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.81
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate?

The IUPAC name of 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate (CID 158865277) is 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate.

What is the SMILES notation for 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate?

The canonical SMILES for 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate is CC/N=c1\ccc2c(-c3cc(C(=O)NCC#Cc4ccc(C/N=C5\C=CN([C@H]6C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)C(N)N5)c([N+](=O)[O-])c4)ccc3C(=O)[O-])c3ccc(N(C)C)cc3oc-2c1.

What is the InChIKey of 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate?

The InChIKey is JBDPMGMTZDODEY-GBSJEGDNSA-M. The full InChI is InChI=1S/C44H47N8O18P3/c1-4-46-28-10-13-31-36(20-28)67-37-21-29(50(2)3)11-14-32(37)41(31)33-19-26(9-12-30(33)43(55)56)42(54)47-16-5-6-25-7-8-27(34(18-25)52(57)58)23-48-39-15-17-51(44(45)49-39)40-22-35(53)38(68-40)24-66-72(62,63)70-73(64,65)69-71(59,60)61/h7-15,17-21,35,38,40,44,53H,4,16,22-24,45H2,1-3H3,(H,47,54)(H,48,49)(H,55,56)(H,62,63)(H,64,65)(H2,59,60,61)/p-1/b46-28+/t35-,38-,40-,44?/m1/s1.

What are the key properties of 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate?

4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate has a molecular weight of 1067.81 g/mol, XLogP of 2.62, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate is sourced from PubChem (CID 158865277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).