2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid

C22H22N7O14P — CID 135755270

About 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid

2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid (PubChem CID 135755270) has the molecular formula C22H22N7O14P and a molecular weight of 639.43 g/mol. Its IUPAC name is 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 135755270
• Molecular Formula: C22H22N7O14P
• Molecular Weight: 639.43 g/mol
• Exact Mass: 639.10
• IUPAC Name: 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(OCc4ccc(C(=O)N(CC(=O)O)CC(=O)O)cc4[N+](=O)[O-])O[C@H]3[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C22H22N7O14P/c23-22-25-18-15(19(35)26-22)24-8-28(18)21-16(34)17-12(42-21)7-41-44(39,43-17)40-6-10-2-1-9(3-11(10)29(37)38)20(36)27(4-13(30)31)5-14(32)33/h1-3,8,12,16-17,21,34H,4-7H2,(H,30,31)(H,32,33)(H3,23,25,26,35)/t12-,16-,17-,21-,44-/m1/s1
• InChIKey: AONRJSYJLODJBF-ZNCYFATISA-N
• XLogP: -0.78
• TPSA: 301.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.43
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid (CID 135755270) is 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(OCc4ccc(C(=O)N(CC(=O)O)CC(=O)O)cc4[N+](=O)[O-])O[C@H]3[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is AONRJSYJLODJBF-ZNCYFATISA-N. The full InChI is InChI=1S/C22H22N7O14P/c23-22-25-18-15(19(35)26-22)24-8-28(18)21-16(34)17-12(42-21)7-41-44(39,43-17)40-6-10-2-1-9(3-11(10)29(37)38)20(36)27(4-13(30)31)5-14(32)33/h1-3,8,12,16-17,21,34H,4-7H2,(H,30,31)(H,32,33)(H3,23,25,26,35)/t12-,16-,17-,21-,44-/m1/s1.

What are the key properties of 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid?

2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 639.43 g/mol, XLogP of -0.78, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(2R,4aR,6R,7R,7aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 135755270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).