propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate

C75H110Cl4N24O27P4S — CID 161307193

About propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate (PubChem CID 161307193) has the molecular formula C75H110Cl4N24O27P4S and a molecular weight of 2077.62 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
• PubChem CID: 161307193
• Molecular Formula: C75H110Cl4N24O27P4S
• Molecular Weight: 2077.62 g/mol
• Exact Mass: 2074.54
• IUPAC Name: propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(Cl)[C@@H]2O1.CC(C)OC(=O)[C@@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(Cl)[C@@H]2O1.CC(C)OC(=O)[C@@H](C)N[P@](=O)(OCCSC(=O)C(C)(C)CO)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(Cl)[C@@H]1O.CC(C)OC(=O)[C@@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(Cl)[C@@H]2O1
• InChI: InChI=1S/C24H38ClN6O9PS.3C17H24ClN6O6P/c1-13(2)39-20(34)14(3)30-41(36,37-7-8-42-22(35)23(4,5)10-32)38-9-15-17(33)24(6,25)21(40-15)31-12-29-16-18(26)27-11-28-19(16)31;3*1-8(2)28-15(25)9(3)23-31(26)27-5-10-12(30-31)17(4,18)16(29-10)24-7-22-11-13(19)20-6-21-14(11)24/h11-15,17,21,32-33H,7-10H2,1-6H3,(H,30,36)(H2,26,27,28);3*6-10,12,16H,5H2,1-4H3,(H,23,26)(H2,19,20,21)/t14-,15-,17-,21-,24-,41+;9-,10-,12-,16-,17-,31?;9-,10-,12-,16-,17-,31+;9-,10-,12-,16-,17-,31-/m1111/s1
• InChIKey: VIKIYRSJCQRDPO-SDALAVBOSA-N
• XLogP: 7.28
• TPSA: 668.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 48
• Rotatable Bonds: 29
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.62
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate (CID 161307193) is propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(Cl)[C@@H]2O1.CC(C)OC(=O)[C@@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(Cl)[C@@H]2O1.CC(C)OC(=O)[C@@H](C)N[P@](=O)(OCCSC(=O)C(C)(C)CO)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(Cl)[C@@H]1O.CC(C)OC(=O)[C@@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(Cl)[C@@H]2O1.

What is the InChIKey of propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate?

The InChIKey is VIKIYRSJCQRDPO-SDALAVBOSA-N. The full InChI is InChI=1S/C24H38ClN6O9PS.3C17H24ClN6O6P/c1-13(2)39-20(34)14(3)30-41(36,37-7-8-42-22(35)23(4,5)10-32)38-9-15-17(33)24(6,25)21(40-15)31-12-29-16-18(26)27-11-28-19(16)31;3*1-8(2)28-15(25)9(3)23-31(26)27-5-10-12(30-31)17(4,18)16(29-10)24-7-22-11-13(19)20-6-21-14(11)24/h11-15,17,21,32-33H,7-10H2,1-6H3,(H,30,36)(H2,26,27,28);3*6-10,12,16H,5H2,1-4H3,(H,23,26)(H2,19,20,21)/t14-,15-,17-,21-,24-,41+;9-,10-,12-,16-,17-,31?;9-,10-,12-,16-,17-,31+;9-,10-,12-,16-,17-,31-/m1111/s1.

What are the key properties of propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate has a molecular weight of 2077.62 g/mol, XLogP of 7.28, 29 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 161307193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).