(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C21H25N11O6 — CID 11386951

About (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 11386951) has the molecular formula C21H25N11O6 and a molecular weight of 527.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 11386951
• Molecular Formula: C21H25N11O6
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.20
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc([N+](=O)[O-])cc5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C21H25N11O6/c1-2-31-28-18(27-29-31)16-14(34)15(35)20(38-16)30-9-23-13-17(22)25-21(26-19(13)30)24-11(8-33)7-10-3-5-12(6-4-10)32(36)37/h3-6,9,11,14-16,20,33-35H,2,7-8H2,1H3,(H3,22,24,25,26)/t11-,14-,15+,16-,20+/m0/s1
• InChIKey: VNNIWUZWLZWHIP-OIODXMIOSA-N
• XLogP: -0.67
• TPSA: 238.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	-0.67
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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 11386951) is (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc([N+](=O)[O-])cc5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is VNNIWUZWLZWHIP-OIODXMIOSA-N. The full InChI is InChI=1S/C21H25N11O6/c1-2-31-28-18(27-29-31)16-14(34)15(35)20(38-16)30-9-23-13-17(22)25-21(26-19(13)30)24-11(8-33)7-10-3-5-12(6-4-10)32(36)37/h3-6,9,11,14-16,20,33-35H,2,7-8H2,1H3,(H3,22,24,25,26)/t11-,14-,15+,16-,20+/m0/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 527.50 g/mol, XLogP of -0.67, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-(4-nitrophenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 11386951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).