[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate

C70H106N22O18P2S — CID 159637075

About [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate

[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate (PubChem CID 159637075) has the molecular formula C70H106N22O18P2S and a molecular weight of 1637.77 g/mol. Its IUPAC name is [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 159637075
• Molecular Formula: C70H106N22O18P2S
• Molecular Weight: 1637.77 g/mol
• Exact Mass: 1636.73
• IUPAC Name: [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N.CCCOP(=S)(N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)CCC(C)=O)OC[C@H]1O[C@@H](n2cnc3c(N=CN(C)C)ncnc32)C[C@@H]1NC.CN[C@H]1C[C@H](n2cnc3c(N=CN(C)C)ncnc32)O[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C32H47N10O9PS.C23H38N9O3P.C15H21N3O6/c1-7-10-48-52(53,39-22-12-25(41-13-19(2)31(45)38-32(41)46)50-23(22)14-47-27(44)9-8-20(3)43)49-15-24-21(33-4)11-26(51-24)42-18-36-28-29(37-17-40(5)6)34-16-35-30(28)42;1-16(2)32(17(3)4)36(33-10-8-9-24)34-12-19-18(25-5)11-20(35-19)31-15-28-21-22(29-14-30(6)7)26-13-27-23(21)31;1-8-6-18(15(22)17-14(8)21)12-5-10(16)11(24-12)7-23-13(20)4-3-9(2)19/h13,16-18,21-26,33H,7-12,14-15H2,1-6H3,(H,39,53)(H,38,45,46);13-20,25H,8,10-12H2,1-7H3;6,10-12H,3-5,7,16H2,1-2H3,(H,17,21,22)/t21-,22-,23+,24+,25+,26+,52?;18-,19+,20+,36?;10-,11+,12+/m000/s1
• InChIKey: MPWNDIYDQDCWAB-POPOCPNVSA-N
• XLogP: 4.20
• TPSA: 477.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 37
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.77
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate (CID 159637075) is [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate is CC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N.CCCOP(=S)(N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)CCC(C)=O)OC[C@H]1O[C@@H](n2cnc3c(N=CN(C)C)ncnc32)C[C@@H]1NC.CN[C@H]1C[C@H](n2cnc3c(N=CN(C)C)ncnc32)O[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate?

The InChIKey is MPWNDIYDQDCWAB-POPOCPNVSA-N. The full InChI is InChI=1S/C32H47N10O9PS.C23H38N9O3P.C15H21N3O6/c1-7-10-48-52(53,39-22-12-25(41-13-19(2)31(45)38-32(41)46)50-23(22)14-47-27(44)9-8-20(3)43)49-15-24-21(33-4)11-26(51-24)42-18-36-28-29(37-17-40(5)6)34-16-35-30(28)42;1-16(2)32(17(3)4)36(33-10-8-9-24)34-12-19-18(25-5)11-20(35-19)31-15-28-21-22(29-14-30(6)7)26-13-27-23(21)31;1-8-6-18(15(22)17-14(8)21)12-5-10(16)11(24-12)7-23-13(20)4-3-9(2)19/h13,16-18,21-26,33H,7-12,14-15H2,1-6H3,(H,39,53)(H,38,45,46);13-20,25H,8,10-12H2,1-7H3;6,10-12H,3-5,7,16H2,1-2H3,(H,17,21,22)/t21-,22-,23+,24+,25+,26+,52?;18-,19+,20+,36?;10-,11+,12+/m000/s1.

What are the key properties of [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate?

[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate has a molecular weight of 1637.77 g/mol, XLogP of 4.20, 37 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 159637075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).