butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C26H44N7O10P — CID 56926199

About butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 56926199) has the molecular formula C26H44N7O10P and a molecular weight of 645.65 g/mol. Its IUPAC name is butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 56926199
• Molecular Formula: C26H44N7O10P
• Molecular Weight: 645.65 g/mol
• Exact Mass: 645.29
• IUPAC Name: butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCC(C)OC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC(C)CC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C26H44N7O10P/c1-9-13(3)41-22(35)15(5)31-44(38,32-16(6)23(36)42-14(4)10-2)40-11-17-19(34)26(7,37)24(43-17)33-12-28-18-20(33)29-25(27)30-21(18)39-8/h12-17,19,24,34,37H,9-11H2,1-8H3,(H2,27,29,30)(H2,31,32,38)/t13?,14?,15-,16-,17+,19+,24+,26+,44?/m0/s1
• InChIKey: FFPGJHHGGTYHPF-NPFMPHBXSA-N
• XLogP: 1.19
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 56926199) is butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCC(C)OC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC(C)CC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is FFPGJHHGGTYHPF-NPFMPHBXSA-N. The full InChI is InChI=1S/C26H44N7O10P/c1-9-13(3)41-22(35)15(5)31-44(38,32-16(6)23(36)42-14(4)10-2)40-11-17-19(34)26(7,37)24(43-17)33-12-28-18-20(33)29-25(27)30-21(18)39-8/h12-17,19,24,34,37H,9-11H2,1-8H3,(H2,27,29,30)(H2,31,32,38)/t13?,14?,15-,16-,17+,19+,24+,26+,44?/m0/s1.

What are the key properties of butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 645.65 g/mol, XLogP of 1.19, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 56926199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).