2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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

C22H22N7O13P — CID 23419820

About 2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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 23419820) has the molecular formula C22H22N7O13P and a molecular weight of 623.43 g/mol. Its IUPAC name is 2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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: 23419820
• Molecular Formula: C22H22N7O13P
• Molecular Weight: 623.43 g/mol
• Exact Mass: 623.10
• IUPAC Name: 2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCc3ccc(C(=O)N(CC(=O)O)CC(=O)O)cc3[N+](=O)[O-])O[C@H]2[C@H]1O
• InChI: InChI=1S/C22H22N7O13P/c23-19-16-20(25-8-24-19)28(9-26-16)22-17(34)18-13(41-22)7-40-43(38,42-18)39-6-11-2-1-10(3-12(11)29(36)37)21(35)27(4-14(30)31)5-15(32)33/h1-3,8-9,13,17-18,22,34H,4-7H2,(H,30,31)(H,32,33)(H2,23,24,25)/t13-,17-,18-,22-,43+/m1/s1
• InChIKey: SBYRCMXUKXPVAX-MBDBFFNISA-N
• XLogP: -0.07
• TPSA: 281.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.43
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
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-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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 23419820) is 2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCc3ccc(C(=O)N(CC(=O)O)CC(=O)O)cc3[N+](=O)[O-])O[C@H]2[C@H]1O.

What is the InChIKey of 2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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 SBYRCMXUKXPVAX-MBDBFFNISA-N. The full InChI is InChI=1S/C22H22N7O13P/c23-19-16-20(25-8-24-19)28(9-26-16)22-17(34)18-13(41-22)7-40-43(38,42-18)39-6-11-2-1-10(3-12(11)29(36)37)21(35)27(4-14(30)31)5-15(32)33/h1-3,8-9,13,17-18,22,34H,4-7H2,(H,30,31)(H,32,33)(H2,23,24,25)/t13-,17-,18-,22-,43+/m1/s1.

What are the key properties of 2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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 623.43 g/mol, XLogP of -0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-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 23419820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).