[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C22H30N6O14P2 — CID 175829492

About [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 175829492) has the molecular formula C22H30N6O14P2 and a molecular weight of 664.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 175829492
• Molecular Formula: C22H30N6O14P2
• Molecular Weight: 664.46 g/mol
• Exact Mass: 664.13
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CC(C)(C)[C@@H](OCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H30N6O14P2/c1-22(2,3)17(11-6-4-5-7-12(11)28(31)32)39-10-38-16-15(29)13(8-40-44(36,37)42-43(33,34)35)41-20(16)27-9-24-14-18(27)25-21(23)26-19(14)30/h4-7,9,13,15-17,20,29H,8,10H2,1-3H3,(H,36,37)(H2,33,34,35)(H3,23,25,26,30)/t13-,15-,16-,17+,20-/m1/s1
• InChIKey: DMFHSLJTPGWURN-ZHKLBRLOSA-N
• XLogP: 1.24
• TPSA: 293.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.46
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 175829492) is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is CC(C)(C)[C@@H](OCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21)c1ccccc1[N+](=O)[O-].

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is DMFHSLJTPGWURN-ZHKLBRLOSA-N. The full InChI is InChI=1S/C22H30N6O14P2/c1-22(2,3)17(11-6-4-5-7-12(11)28(31)32)39-10-38-16-15(29)13(8-40-44(36,37)42-43(33,34)35)41-20(16)27-9-24-14-18(27)25-21(23)26-19(14)30/h4-7,9,13,15-17,20,29H,8,10H2,1-3H3,(H,36,37)(H2,33,34,35)(H3,23,25,26,30)/t13-,15-,16-,17+,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 664.46 g/mol, XLogP of 1.24, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 175829492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).