[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate

C23H25N9O8 — CID 135404164

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 135404164) has the molecular formula C23H25N9O8 and a molecular weight of 555.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 135404164
• Molecular Formula: C23H25N9O8
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.18
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)nc(/N=N/NC(N)=O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H25N9O8/c1-11(33)37-9-15-17(38-12(2)34)18(39-13(3)35)21(40-15)32-10-25-16-19(26-14-7-5-4-6-8-14)27-23(28-20(16)32)30-31-29-22(24)36/h4-8,10,15,17-18,21H,9H2,1-3H3,(H4,24,26,27,28,29,30,36)/t15-,17-,18-,21-/m1/s1
• InChIKey: VKTWGWYEHRSKJJ-QTQZEZTPSA-N
• XLogP: 1.56
• TPSA: 223.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate (CID 135404164) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)nc(/N=N/NC(N)=O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is VKTWGWYEHRSKJJ-QTQZEZTPSA-N. The full InChI is InChI=1S/C23H25N9O8/c1-11(33)37-9-15-17(38-12(2)34)18(39-13(3)35)21(40-15)32-10-25-16-19(26-14-7-5-4-6-8-14)27-23(28-20(16)32)30-31-29-22(24)36/h4-8,10,15,17-18,21H,9H2,1-3H3,(H4,24,26,27,28,29,30,36)/t15-,17-,18-,21-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 555.51 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135404164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).