4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

About 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 88559893) has the molecular formula C45H40N7O21P3 and a molecular weight of 1107.76 g/mol. Its IUPAC name is 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name	4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID	88559893
Molecular Formula	C45H40N7O21P3
Molecular Weight	1107.76 g/mol
Exact Mass	1107.15
IUPAC Name	4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES	CC(OC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1cc(CNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)ccc1[N+](=O)[O-]
InChI	InChI=1S/C45H40N7O21P3/c1-23(69-45(58)47-14-2-3-26-20-51(42-39(26)41(46)49-22-50-42)38-13-8-29(70-38)21-68-75(64,65)73-76(66,67)72-74(61,62)63)33-15-24(4-12-35(33)52(59)60)19-48-43(55)25-5-9-30(44(56)57)34(16-25)40-31-10-6-27(53)17-36(31)71-37-18-28(54)7-11-32(37)40/h4-7,9-12,15-18,20,22-23,29,38,53H,8,13-14,19,21H2,1H3,(H,47,58)(H,48,55)(H,56,57)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,29-,38+/m0/s1
InChIKey	WUZYCVDBEGRTCC-FTCHIOFGSA-N
XLogP	5.99
TPSA	424.09 Å²
H-Bond Donors	9
H-Bond Acceptors	20
Rotatable Bonds	17
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1107.76
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 88559893) is 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(OC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)c1cc(CNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)ccc1[N+](=O)[O-].

What is the InChIKey of 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is WUZYCVDBEGRTCC-FTCHIOFGSA-N. The full InChI is InChI=1S/C45H40N7O21P3/c1-23(69-45(58)47-14-2-3-26-20-51(42-39(26)41(46)49-22-50-42)38-13-8-29(70-38)21-68-75(64,65)73-76(66,67)72-74(61,62)63)33-15-24(4-12-35(33)52(59)60)19-48-43(55)25-5-9-30(44(56)57)34(16-25)40-31-10-6-27(53)17-36(31)71-37-18-28(54)7-11-32(37)40/h4-7,9-12,15-18,20,22-23,29,38,53H,8,13-14,19,21H2,1H3,(H,47,58)(H,48,55)(H,56,57)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,29-,38+/m0/s1.

What are the key properties of 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

Where does this data come from?

All data for 4-[[3-[1-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 88559893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).