methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

C21H29N8O8P — CID 11989994

About methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 11989994) has the molecular formula C21H29N8O8P and a molecular weight of 552.49 g/mol. Its IUPAC name is methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 11989994
• Molecular Formula: C21H29N8O8P
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.18
• IUPAC Name: methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1O[C@@H](n2cnc3c(N(C)N)nc(N)nc32)[C@](C)(O)C1O
• InChI: InChI=1S/C21H29N8O8P/c1-11(17(31)34-4)27-38(33,36-12-8-6-5-7-9-12)37-18-14(30)21(2,32)19(35-18)29-10-24-13-15(28(3)23)25-20(22)26-16(13)29/h5-11,14,18-19,30,32H,23H2,1-4H3,(H,27,33)(H2,22,25,26)/t11-,14?,18?,19+,21+,38?/m0/s1
• InChIKey: WNAQTMAFDJODPV-PSAUGMNSSA-N
• XLogP: 0.04
• TPSA: 222.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 11989994) is methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1O[C@@H](n2cnc3c(N(C)N)nc(N)nc32)[C@](C)(O)C1O.

What is the InChIKey of methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WNAQTMAFDJODPV-PSAUGMNSSA-N. The full InChI is InChI=1S/C21H29N8O8P/c1-11(17(31)34-4)27-38(33,36-12-8-6-5-7-9-12)37-18-14(30)21(2,32)19(35-18)29-10-24-13-15(28(3)23)25-20(22)26-16(13)29/h5-11,14,18-19,30,32H,23H2,1-4H3,(H,27,33)(H2,22,25,26)/t11-,14?,18?,19+,21+,38?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 552.49 g/mol, XLogP of 0.04, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 11989994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).