propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate

C23H37N8O10PS — CID 118639412

About propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 118639412) has the molecular formula C23H37N8O10PS and a molecular weight of 648.64 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• PubChem CID: 118639412
• Molecular Formula: C23H37N8O10PS
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.21
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2C(O)[C@H](O)[C@@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)SC[C@H]1C(=O)N(C)C(=O)N1C)OC
• InChI: InChI=1S/C23H37N8O10PS/c1-11(2)41-21(35)12(3)28-42(37,43-9-13-19(33)30(5)23(36)29(13)4)40-8-14(38-6)16(32)20(34)31-10-25-15-17(31)26-22(24)27-18(15)39-7/h10-14,16,20,32,34H,8-9H2,1-7H3,(H,28,37)(H2,24,26,27)/t12-,13+,14-,16-,20?,42?/m1/s1
• InChIKey: MFLQXNURZNCYJS-NDFJHLJCSA-N
• XLogP: -0.04
• TPSA: 233.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	4
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 propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (CID 118639412) is propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2C(O)[C@H](O)[C@@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)SC[C@H]1C(=O)N(C)C(=O)N1C)OC.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The InChIKey is MFLQXNURZNCYJS-NDFJHLJCSA-N. The full InChI is InChI=1S/C23H37N8O10PS/c1-11(2)41-21(35)12(3)28-42(37,43-9-13-19(33)30(5)23(36)29(13)4)40-8-14(38-6)16(32)20(34)31-10-25-15-17(31)26-22(24)27-18(15)39-7/h10-14,16,20,32,34H,8-9H2,1-7H3,(H,28,37)(H2,24,26,27)/t12-,13+,14-,16-,20?,42?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 648.64 g/mol, XLogP of -0.04, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-[[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 118639412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).