propan-2-yl (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

C22H33N8O10PS — CID 90383019

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-[[(4R)-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-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 90383019) has the molecular formula C22H33N8O10PS and a molecular weight of 632.59 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-[[(4R)-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-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• PubChem CID: 90383019
• Molecular Formula: C22H33N8O10PS
• Molecular Weight: 632.59 g/mol
• Exact Mass: 632.18
• 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-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)SC[C@@H]2NC(=O)NC2=O)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C22H33N8O10PS/c1-9(2)39-18(33)10(3)29-41(36,42-7-11-16(32)27-21(34)25-11)38-6-12-14(31)22(4,35)19(40-12)30-8-24-13-15(30)26-20(23)28-17(13)37-5/h8-12,14,19,31,35H,6-7H2,1-5H3,(H,29,36)(H2,23,26,28)(H2,25,27,32,34)/t10-,11+,12-,14-,19-,22-,41?/m1/s1
• InChIKey: SWJUFEDBZIIPPR-WAKMRFMYSA-N
• XLogP: -0.58
• TPSA: 251.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	-0.58
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 propan-2-yl (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 propan-2-yl (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 90383019) 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-[[(4R)-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-[[(4R)-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-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)SC[C@@H]2NC(=O)NC2=O)[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-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate?

The InChIKey is SWJUFEDBZIIPPR-WAKMRFMYSA-N. The full InChI is InChI=1S/C22H33N8O10PS/c1-9(2)39-18(33)10(3)29-41(36,42-7-11-16(32)27-21(34)25-11)38-6-12-14(31)22(4,35)19(40-12)30-8-24-13-15(30)26-20(23)28-17(13)37-5/h8-12,14,19,31,35H,6-7H2,1-5H3,(H,29,36)(H2,23,26,28)(H2,25,27,32,34)/t10-,11+,12-,14-,19-,22-,41?/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-[[(4R)-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-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 632.59 g/mol, XLogP of -0.58, 12 rotatable bonds, 6 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-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 90383019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).