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

C69H102N21O30P3S3 — CID 159100921

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

propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 159100921) has the molecular formula C69H102N21O30P3S3 and a molecular weight of 1894.81 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate
• PubChem CID: 159100921
• Molecular Formula: C69H102N21O30P3S3
• Molecular Weight: 1894.81 g/mol
• Exact Mass: 1893.55
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.COc1nc(N)nc2c1ncn2C1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.COc1nc(N)nc2c1ncn2C1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/3C23H34N7O10PS/c3*1-10(2)39-20(34)11(3)29-41(36,42-8-12-6-14(31)26-18(12)33)38-7-13-16(32)23(4,35)21(40-13)30-9-25-15-17(30)27-22(24)28-19(15)37-5/h3*9-13,16,21,32,35H,6-8H2,1-5H3,(H,29,36)(H2,24,27,28)(H,26,31,33)/t11-,12?,13+,16+,21?,23+,41+;11-,12?,13+,16+,21?,23+,41-;11-,12?,13-,16-,21?,23-,41?/m001/s1
• InChIKey: KDGPMTPDQQBFRZ-CKGYZTJHSA-N
• XLogP: -0.37
• TPSA: 718.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 48
• Rotatable Bonds: 36
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.81
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate (CID 159100921) is propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.COc1nc(N)nc2c1ncn2C1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.COc1nc(N)nc2c1ncn2C1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is KDGPMTPDQQBFRZ-CKGYZTJHSA-N. The full InChI is InChI=1S/3C23H34N7O10PS/c3*1-10(2)39-20(34)11(3)29-41(36,42-8-12-6-14(31)26-18(12)33)38-7-13-16(32)23(4,35)21(40-13)30-9-25-15-17(30)27-22(24)28-19(15)37-5/h3*9-13,16,21,32,35H,6-8H2,1-5H3,(H,29,36)(H2,24,27,28)(H,26,31,33)/t11-,12?,13+,16+,21?,23+,41+;11-,12?,13+,16+,21?,23+,41-;11-,12?,13-,16-,21?,23-,41?/m001/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 1894.81 g/mol, XLogP of -0.37, 36 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 159100921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).