carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate

C36H46N8O12 — CID 167559902

About carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate

carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 167559902) has the molecular formula C36H46N8O12 and a molecular weight of 782.81 g/mol. Its IUPAC name is carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 167559902
• Molecular Formula: C36H46N8O12
• Molecular Weight: 782.81 g/mol
• Exact Mass: 782.32
• IUPAC Name: carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• SMILES: O=C=O.[C-]#[N+]CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2ccn3C(=O)N(C)CCN(C)C(=O)OCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)C1
• InChI: InChI=1S/C35H46N8O10.CO2/c1-21-9-11-42(28(45)16-36-2)17-24(21)41(5)31-23-10-12-43(32(23)38-20-37-31)34(48)39(3)13-14-40(4)35(49)52-18-22-7-8-26(27(15-22)50-6)53-33-30(47)29(46)25(44)19-51-33;2-1-3/h7-8,10,12,15,20-21,24-25,29-30,33,44,46-47H,9,11,13-14,16-19H2,1,3-6H3;/t21-,24+,25-,29+,30-,33+;/m1./s1
• InChIKey: DMYHTDGRMPKBLQ-LVNYAJKSSA-N
• XLogP: 0.44
• TPSA: 230.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.81
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate (CID 167559902) is carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate is O=C=O.[C-]#[N+]CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2ccn3C(=O)N(C)CCN(C)C(=O)OCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)C1.

What is the InChIKey of carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is DMYHTDGRMPKBLQ-LVNYAJKSSA-N. The full InChI is InChI=1S/C35H46N8O10.CO2/c1-21-9-11-42(28(45)16-36-2)17-24(21)41(5)31-23-10-12-43(32(23)38-20-37-31)34(48)39(3)13-14-40(4)35(49)52-18-22-7-8-26(27(15-22)50-6)53-33-30(47)29(46)25(44)19-51-33;2-1-3/h7-8,10,12,15,20-21,24-25,29-30,33,44,46-47H,9,11,13-14,16-19H2,1,3-6H3;/t21-,24+,25-,29+,30-,33+;/m1./s1.

What are the key properties of carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 782.81 g/mol, XLogP of 0.44, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[3-methoxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167559902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).