bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

C30H43F2N4O10P — CID 144946361

About bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (PubChem CID 144946361) has the molecular formula C30H43F2N4O10P and a molecular weight of 688.66 g/mol. Its IUPAC name is bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

• Compound Name: bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• PubChem CID: 144946361
• Molecular Formula: C30H43F2N4O10P
• Molecular Weight: 688.66 g/mol
• Exact Mass: 688.27
• IUPAC Name: bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• SMILES: CC(C)CCOC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](Cn2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)C
• InChI: InChI=1S/C30H43F2N4O10P/c1-19(2)11-14-42-26(37)16-22(28(39)43-15-12-20(3)4)35-47(41,46-21-8-6-5-7-9-21)44-18-23-27(38)30(31,32)24(45-23)17-36-13-10-25(33)34-29(36)40/h5-10,13,19-20,22-24,27,38H,11-12,14-18H2,1-4H3,(H,35,41)(H2,33,34,40)/t22-,23+,24-,27+,47?/m0/s1
• InChIKey: PKVQZCUKTBVMPY-VILMCUSPSA-N
• XLogP: 3.32
• TPSA: 190.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.66
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The IUPAC name of bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (CID 144946361) is bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

What is the SMILES notation for bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The canonical SMILES for bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is CC(C)CCOC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](Cn2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)C.

What is the InChIKey of bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The InChIKey is PKVQZCUKTBVMPY-VILMCUSPSA-N. The full InChI is InChI=1S/C30H43F2N4O10P/c1-19(2)11-14-42-26(37)16-22(28(39)43-15-12-20(3)4)35-47(41,46-21-8-6-5-7-9-21)44-18-23-27(38)30(31,32)24(45-23)17-36-13-10-25(33)34-29(36)40/h5-10,13,19-20,22-24,27,38H,11-12,14-18H2,1-4H3,(H,35,41)(H2,33,34,40)/t22-,23+,24-,27+,47?/m0/s1.

What are the key properties of bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 688.66 g/mol, XLogP of 3.32, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methylbutyl) (2S)-2-[[[(2R,3R,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 144946361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).