[(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine

C26H38N8O7S — CID 87366979

About [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine

[(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine (PubChem CID 87366979) has the molecular formula C26H38N8O7S and a molecular weight of 606.71 g/mol. Its IUPAC name is [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine.

Molecular Properties

• Compound Name: [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine
• PubChem CID: 87366979
• Molecular Formula: C26H38N8O7S
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.26
• IUPAC Name: [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine
• SMILES: CC1(C)[C@]2(O)[C@H](n3cnc4c(N)ncnc43)O[C@H](COS(=O)(=O)NC(=O)c3ccccc3N)[C@]12O.CCN(CC)CC
• InChI: InChI=1S/C20H23N7O7S.C6H15N/c1-18(2)19(29)12(7-33-35(31,32)26-16(28)10-5-3-4-6-11(10)21)34-17(20(18,19)30)27-9-25-13-14(22)23-8-24-15(13)27;1-4-7(5-2)6-3/h3-6,8-9,12,17,29-30H,7,21H2,1-2H3,(H,26,28)(H2,22,23,24);4-6H2,1-3H3/t12-,17-,19+,20-;/m1./s1
• InChIKey: VKZVOOMRAHWPIH-KADGFKRXSA-N
• XLogP: 0.43
• TPSA: 221.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine?

The IUPAC name of [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine (CID 87366979) is [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine.

What is the SMILES notation for [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine?

The canonical SMILES for [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine is CC1(C)[C@]2(O)[C@H](n3cnc4c(N)ncnc43)O[C@H](COS(=O)(=O)NC(=O)c3ccccc3N)[C@]12O.CCN(CC)CC.

What is the InChIKey of [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine?

The InChIKey is VKZVOOMRAHWPIH-KADGFKRXSA-N. The full InChI is InChI=1S/C20H23N7O7S.C6H15N/c1-18(2)19(29)12(7-33-35(31,32)26-16(28)10-5-3-4-6-11(10)21)34-17(20(18,19)30)27-9-25-13-14(22)23-8-24-15(13)27;1-4-7(5-2)6-3/h3-6,8-9,12,17,29-30H,7,21H2,1-2H3,(H,26,28)(H2,22,23,24);4-6H2,1-3H3/t12-,17-,19+,20-;/m1./s1.

What are the key properties of [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine?

[(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine has a molecular weight of 606.71 g/mol, XLogP of 0.43, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine is sourced from PubChem (CID 87366979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).