(2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol

C25H38N7O6P — CID 90307052

About (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol

(2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol (PubChem CID 90307052) has the molecular formula C25H38N7O6P and a molecular weight of 563.60 g/mol. Its IUPAC name is (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol
• PubChem CID: 90307052
• Molecular Formula: C25H38N7O6P
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.26
• IUPAC Name: (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol
• SMILES: CCCCc1ccccc1O[P@@](=O)(N[C@@H](C)CC)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)C(C)(O)[C@H]1O
• InChI: InChI=1S/C25H38N7O6P/c1-5-7-10-16-11-8-9-12-17(16)38-39(35,31-15(3)6-2)36-13-18-20(33)25(4,34)23(37-18)32-14-28-19-21(26)29-24(27)30-22(19)32/h8-9,11-12,14-15,18,20,23,33-34H,5-7,10,13H2,1-4H3,(H,31,35)(H4,26,27,29,30)/t15-,18+,20-,23+,25?,39+/m0/s1
• InChIKey: YPCZCZXTTYNCQG-ZTQDCBQDSA-N
• XLogP: 2.93
• TPSA: 192.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol?

The IUPAC name of (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol (CID 90307052) is (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol.

What is the SMILES notation for (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol?

The canonical SMILES for (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol is CCCCc1ccccc1O[P@@](=O)(N[C@@H](C)CC)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)C(C)(O)[C@H]1O.

What is the InChIKey of (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol?

The InChIKey is YPCZCZXTTYNCQG-ZTQDCBQDSA-N. The full InChI is InChI=1S/C25H38N7O6P/c1-5-7-10-16-11-8-9-12-17(16)38-39(35,31-15(3)6-2)36-13-18-20(33)25(4,34)23(37-18)32-14-28-19-21(26)29-24(27)30-22(19)32/h8-9,11-12,14-15,18,20,23,33-34H,5-7,10,13H2,1-4H3,(H,31,35)(H4,26,27,29,30)/t15-,18+,20-,23+,25?,39+/m0/s1.

What are the key properties of (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol?

(2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol has a molecular weight of 563.60 g/mol, XLogP of 2.93, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 90307052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).