[4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate

C43H37N6O20P3 — CID 58520431

About [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate

[4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate (PubChem CID 58520431) has the molecular formula C43H37N6O20P3 and a molecular weight of 1050.71 g/mol. Its IUPAC name is [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate.

Molecular Properties

• Compound Name: [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
• PubChem CID: 58520431
• Molecular Formula: C43H37N6O20P3
• Molecular Weight: 1050.71 g/mol
• Exact Mass: 1050.13
• IUPAC Name: [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
• SMILES: CC(Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)c1ccc(C#CCCC(=O)c2ccc(OC=O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H37N6O20P3/c1-23(47-42-41-43(45-20-44-42)48(21-46-41)39-18-34(54)38(67-39)19-65-71(60,61)69-72(62,63)68-70(57,58)59)28-10-6-24(14-32(28)49(55)56)4-2-3-5-33(53)25-7-13-35(64-22-50)31(15-25)40-29-11-8-26(51)16-36(29)66-37-17-27(52)9-12-30(37)40/h6-17,20-23,34,38-39,51,54H,3,5,18-19H2,1H3,(H,60,61)(H,62,63)(H,44,45,47)(H2,57,58,59)/t23?,34?,38-,39-/m1/s1
• InChIKey: BGSBCMKIWKTSKG-LUYMGQGBSA-N
• XLogP: 6.03
• TPSA: 381.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1050.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?

The IUPAC name of [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate (CID 58520431) is [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate.

What is the SMILES notation for [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?

The canonical SMILES for [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate is CC(Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)c1ccc(C#CCCC(=O)c2ccc(OC=O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)cc1[N+](=O)[O-].

What is the InChIKey of [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?

The InChIKey is BGSBCMKIWKTSKG-LUYMGQGBSA-N. The full InChI is InChI=1S/C43H37N6O20P3/c1-23(47-42-41-43(45-20-44-42)48(21-46-41)39-18-34(54)38(67-39)19-65-71(60,61)69-72(62,63)68-70(57,58)59)28-10-6-24(14-32(28)49(55)56)4-2-3-5-33(53)25-7-13-35(64-22-50)31(15-25)40-29-11-8-26(51)16-36(29)66-37-17-27(52)9-12-30(37)40/h6-17,20-23,34,38-39,51,54H,3,5,18-19H2,1H3,(H,60,61)(H,62,63)(H,44,45,47)(H2,57,58,59)/t23?,34?,38-,39-/m1/s1.

What are the key properties of [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate?

[4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate has a molecular weight of 1050.71 g/mol, XLogP of 6.03, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[4-[1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate is sourced from PubChem (CID 58520431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).