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)-3-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate

C23H35N8O10PS — CID 90383013

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)-3-methyl-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)-3-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 90383013) has the molecular formula C23H35N8O10PS and a molecular weight of 646.62 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)-3-methyl-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)-3-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• PubChem CID: 90383013
• Molecular Formula: C23H35N8O10PS
• Molecular Weight: 646.62 g/mol
• Exact Mass: 646.19
• 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)-3-methyl-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)NC(=O)N2C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C23H35N8O10PS/c1-10(2)40-19(34)11(3)29-42(37,43-8-12-17(33)27-22(35)30(12)5)39-7-13-15(32)23(4,36)20(41-13)31-9-25-14-16(31)26-21(24)28-18(14)38-6/h9-13,15,20,32,36H,7-8H2,1-6H3,(H,29,37)(H2,24,26,28)(H,27,33,35)/t11-,12-,13-,15-,20-,23-,42-/m1/s1
• InChIKey: ONAKIGVFYCGTSX-FHWVMHESSA-N
• XLogP: -0.24
• TPSA: 242.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.62
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	5
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)-3-methyl-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)-3-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (CID 90383013) 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)-3-methyl-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)-3-methyl-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)-3-methyl-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)NC(=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)-3-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The InChIKey is ONAKIGVFYCGTSX-FHWVMHESSA-N. The full InChI is InChI=1S/C23H35N8O10PS/c1-10(2)40-19(34)11(3)29-42(37,43-8-12-17(33)27-22(35)30(12)5)39-7-13-15(32)23(4,36)20(41-13)31-9-25-14-16(31)26-21(24)28-18(14)38-6/h9-13,15,20,32,36H,7-8H2,1-6H3,(H,29,37)(H2,24,26,28)(H,27,33,35)/t11-,12-,13-,15-,20-,23-,42-/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)-3-methyl-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)-3-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 646.62 g/mol, XLogP of -0.24, 12 rotatable bonds, 5 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)-3-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 90383013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).