methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

C22H31N6O9P — CID 136628458

About methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 136628458) has the molecular formula C22H31N6O9P and a molecular weight of 554.50 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 136628458
• Molecular Formula: C22H31N6O9P
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.19
• IUPAC Name: methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@@H](O[C@H](C(C)O)n1cnc2c(=O)[nH]c(N)nc21)[C@@H](C)O)Oc1ccccc1
• InChI: InChI=1S/C22H31N6O9P/c1-12(21(32)34-4)27-38(33,37-15-8-6-5-7-9-15)35-10-16(13(2)29)36-20(14(3)30)28-11-24-17-18(28)25-22(23)26-19(17)31/h5-9,11-14,16,20,29-30H,10H2,1-4H3,(H,27,33)(H3,23,25,26,31)/t12-,13+,14?,16+,20+,38?/m0/s1
• InChIKey: XKZUCYIDQVTPKU-AMUXNWIKSA-N
• XLogP: 0.70
• TPSA: 213.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
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 methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 136628458) is methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@H](O[C@H](C(C)O)n1cnc2c(=O)[nH]c(N)nc21)[C@@H](C)O)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XKZUCYIDQVTPKU-AMUXNWIKSA-N. The full InChI is InChI=1S/C22H31N6O9P/c1-12(21(32)34-4)27-38(33,37-15-8-6-5-7-9-15)35-10-16(13(2)29)36-20(14(3)30)28-11-24-17-18(28)25-22(23)26-19(17)31/h5-9,11-14,16,20,29-30H,10H2,1-4H3,(H,27,33)(H3,23,25,26,31)/t12-,13+,14?,16+,20+,38?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 554.50 g/mol, XLogP of 0.70, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 136628458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).