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

C24H37N8O10PS — CID 90382966

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 90382966) has the molecular formula C24H37N8O10PS and a molecular weight of 660.65 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• PubChem CID: 90382966
• Molecular Formula: C24H37N8O10PS
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.21
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)SC[C@@H]2C(=O)N(C)C(=O)N2C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C24H37N8O10PS/c1-11(2)41-20(35)12(3)29-43(38,44-9-13-19(34)31(6)23(36)30(13)5)40-8-14-16(33)24(4,37)21(42-14)32-10-26-15-17(32)27-22(25)28-18(15)39-7/h10-14,16,21,33,37H,8-9H2,1-7H3,(H,29,38)(H2,25,27,28)/t12-,13-,14-,16-,21-,24-,43-/m1/s1
• InChIKey: QNNQXEMLIFHSKI-VCQPPVSESA-N
• XLogP: 0.11
• TPSA: 233.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	0.11
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,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (CID 90382966) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-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,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)SC[C@@H]2C(=O)N(C)C(=O)N2C)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is QNNQXEMLIFHSKI-VCQPPVSESA-N. The full InChI is InChI=1S/C24H37N8O10PS/c1-11(2)41-20(35)12(3)29-43(38,44-9-13-19(34)31(6)23(36)30(13)5)40-8-14-16(33)24(4,37)21(42-14)32-10-26-15-17(32)27-22(25)28-18(15)39-7/h10-14,16,21,33,37H,8-9H2,1-7H3,(H,29,38)(H2,25,27,28)/t12-,13-,14-,16-,21-,24-,43-/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 660.65 g/mol, XLogP of 0.11, 12 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,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 90382966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).