methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate

C20H29N8O10PS — CID 118639417

About methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate

methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 118639417) has the molecular formula C20H29N8O10PS and a molecular weight of 604.54 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• PubChem CID: 118639417
• Molecular Formula: C20H29N8O10PS
• Molecular Weight: 604.54 g/mol
• Exact Mass: 604.15
• IUPAC Name: methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)SC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C20H29N8O10PS/c1-8(16(31)36-4)27-39(34,40-6-9-14(30)25-19(32)23-9)37-5-10-12(29)20(2,33)17(38-10)28-7-22-11-13(28)24-18(21)26-15(11)35-3/h7-10,12,17,29,33H,5-6H2,1-4H3,(H,27,34)(H2,21,24,26)(H2,23,25,30,32)/t8-,9+,10-,12-,17-,20-,39+/m1/s1
• InChIKey: JUWAJKAIYNRSQT-UXVOLEHCSA-N
• XLogP: -1.36
• TPSA: 251.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (CID 118639417) is methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)SC[C@@H]1NC(=O)NC1=O.

What is the InChIKey of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The InChIKey is JUWAJKAIYNRSQT-UXVOLEHCSA-N. The full InChI is InChI=1S/C20H29N8O10PS/c1-8(16(31)36-4)27-39(34,40-6-9-14(30)25-19(32)23-9)37-5-10-12(29)20(2,33)17(38-10)28-7-22-11-13(28)24-18(21)26-15(11)35-3/h7-10,12,17,29,33H,5-6H2,1-4H3,(H,27,34)(H2,21,24,26)(H2,23,25,30,32)/t8-,9+,10-,12-,17-,20-,39+/m1/s1.

What are the key properties of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 604.54 g/mol, XLogP of -1.36, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 118639417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).