butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate

C22H37N8O8P — CID 71133299

About butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate

butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate (PubChem CID 71133299) has the molecular formula C22H37N8O8P and a molecular weight of 572.56 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate
• PubChem CID: 71133299
• Molecular Formula: C22H37N8O8P
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.25
• IUPAC Name: butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)CN[P@](=O)(CO[C@@H]1C[C@@H](O)[C@H](n2nnc3c(N)ncnc32)O1)N[C@@H](C)C(=O)OCCCC
• InChI: InChI=1S/C22H37N8O8P/c1-4-6-8-35-16(32)11-26-39(34,28-14(3)22(33)36-9-7-5-2)13-37-17-10-15(31)21(38-17)30-20-18(27-29-30)19(23)24-12-25-20/h12,14-15,17,21,31H,4-11,13H2,1-3H3,(H2,23,24,25)(H2,26,28,34)/t14-,15+,17-,21+,39+/m0/s1
• InChIKey: QMFNQLJFCGJWFZ-KFRHWNFXSA-N
• XLogP: 0.83
• TPSA: 214.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate (CID 71133299) is butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate is CCCCOC(=O)CN[P@](=O)(CO[C@@H]1C[C@@H](O)[C@H](n2nnc3c(N)ncnc32)O1)N[C@@H](C)C(=O)OCCCC.

What is the InChIKey of butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate?

The InChIKey is QMFNQLJFCGJWFZ-KFRHWNFXSA-N. The full InChI is InChI=1S/C22H37N8O8P/c1-4-6-8-35-16(32)11-26-39(34,28-14(3)22(33)36-9-7-5-2)13-37-17-10-15(31)21(38-17)30-20-18(27-29-30)19(23)24-12-25-20/h12,14-15,17,21,31H,4-11,13H2,1-3H3,(H2,23,24,25)(H2,26,28,34)/t14-,15+,17-,21+,39+/m0/s1.

What are the key properties of butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate?

butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate has a molecular weight of 572.56 g/mol, XLogP of 0.83, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 71133299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).