4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C42H39N7O15P2S — CID 88997150

About 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 88997150) has the molecular formula C42H39N7O15P2S and a molecular weight of 975.82 g/mol. Its IUPAC name is 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• PubChem CID: 88997150
• Molecular Formula: C42H39N7O15P2S
• Molecular Weight: 975.82 g/mol
• Exact Mass: 975.17
• IUPAC Name: 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• SMILES: NCc1ccc(C(=O)NCc2c(O)ccc3c(-c4cc(C(=O)NCc5cn(C6CCC(COP(O)OPO)O6)c6ncnc(N)c56)ccc4C(=O)O)c4ccc(=O)cc-4oc23)cc1S(=O)(=O)O
• InChI: InChI=1S/C42H39N7O15P2S/c43-14-22-2-1-21(12-33(22)67(58,59)60)41(53)46-16-30-31(51)9-8-28-36(27-7-4-24(50)13-32(27)63-37(28)30)29-11-20(3-6-26(29)42(54)55)40(52)45-15-23-17-49(39-35(23)38(44)47-19-48-39)34-10-5-25(62-34)18-61-66(57)64-65-56/h1-4,6-9,11-13,17,19,25,34,51,56-57,65H,5,10,14-16,18,43H2,(H,45,52)(H,46,53)(H,54,55)(H2,44,47,48)(H,58,59,60)
• InChIKey: BBANJYPHMWJRHW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 351.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.82
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The IUPAC name of 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 88997150) is 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

What is the SMILES notation for 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The canonical SMILES for 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is NCc1ccc(C(=O)NCc2c(O)ccc3c(-c4cc(C(=O)NCc5cn(C6CCC(COP(O)OPO)O6)c6ncnc(N)c56)ccc4C(=O)O)c4ccc(=O)cc-4oc23)cc1S(=O)(=O)O.

What is the InChIKey of 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The InChIKey is BBANJYPHMWJRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N7O15P2S/c43-14-22-2-1-21(12-33(22)67(58,59)60)41(53)46-16-30-31(51)9-8-28-36(27-7-4-24(50)13-32(27)63-37(28)30)29-11-20(3-6-26(29)42(54)55)40(52)45-15-23-17-49(39-35(23)38(44)47-19-48-39)34-10-5-25(62-34)18-61-66(57)64-65-56/h1-4,6-9,11-13,17,19,25,34,51,56-57,65H,5,10,14-16,18,43H2,(H,45,52)(H,46,53)(H,54,55)(H2,44,47,48)(H,58,59,60).

What are the key properties of 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 975.82 g/mol, XLogP of 4.29, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-7-[5-[[hydroxy(hydroxyphosphanyloxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methylcarbamoyl]-2-[4-[[[4-(aminomethyl)-3-sulfobenzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 88997150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).