methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate

C41H53N9O12 — CID 159467768

About methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate (PubChem CID 159467768) has the molecular formula C41H53N9O12 and a molecular weight of 863.93 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate
• PubChem CID: 159467768
• Molecular Formula: C41H53N9O12
• Molecular Weight: 863.93 g/mol
• Exact Mass: 863.38
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate
• SMILES: [C-]#[N+]CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2ccn3C(=O)N(C)CCN(C)C(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(N)c2)C1
• InChI: InChI=1S/C41H53N9O12/c1-23-12-14-49(32(53)19-43-5)20-30(23)48(8)36-28-13-15-50(37(28)45-22-44-36)40(55)46(6)16-17-47(7)41(56)58-21-27-10-11-31(29(42)18-27)61-39-35(60-26(4)52)33(59-25(3)51)24(2)34(62-39)38(54)57-9/h10-11,13,15,18,22-24,30,33-35,39H,12,14,16-17,19-21,42H2,1-4,6-9H3/t23-,24+,30+,33+,34+,35-,39-/m1/s1
• InChIKey: KSQQNAIATYAQIZ-UFANEZGVSA-N
• XLogP: 2.55
• TPSA: 231.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.93
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate (CID 159467768) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate is [C-]#[N+]CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2ccn3C(=O)N(C)CCN(C)C(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(N)c2)C1.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate?

The InChIKey is KSQQNAIATYAQIZ-UFANEZGVSA-N. The full InChI is InChI=1S/C41H53N9O12/c1-23-12-14-49(32(53)19-43-5)20-30(23)48(8)36-28-13-15-50(37(28)45-22-44-36)40(55)46(6)16-17-47(7)41(56)58-21-27-10-11-31(29(42)18-27)61-39-35(60-26(4)52)33(59-25(3)51)24(2)34(62-39)38(54)57-9/h10-11,13,15,18,22-24,30,33-35,39H,12,14,16-17,19-21,42H2,1-4,6-9H3/t23-,24+,30+,33+,34+,35-,39-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate has a molecular weight of 863.93 g/mol, XLogP of 2.55, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3-methyloxane-2-carboxylate is sourced from PubChem (CID 159467768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).