bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate

C53H78Cl2N8O23P2 — CID 166783979

About bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate

bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate (PubChem CID 166783979) has the molecular formula C53H78Cl2N8O23P2 and a molecular weight of 1328.09 g/mol. Its IUPAC name is bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate.

Molecular Properties

• Compound Name: bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate
• PubChem CID: 166783979
• Molecular Formula: C53H78Cl2N8O23P2
• Molecular Weight: 1328.09 g/mol
• Exact Mass: 1326.40
• IUPAC Name: bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate
• SMILES: COC([C@@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(OCOC(=O)OC(C)C)OCC(C)(C)OC(=O)OC(C)(C)COP(=O)(OCOC(=O)OC(C)C)C(OC)[C@@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C53H78Cl2N8O23P2/c1-27(2)81-49(68)75-25-79-87(71,45(73-9)37-33(64)35(66)43(83-37)62-21-19-31-39(56-29-15-11-12-16-29)58-47(54)60-41(31)62)77-23-52(5,6)85-51(70)86-53(7,8)24-78-88(72,80-26-76-50(69)82-28(3)4)46(74-10)38-34(65)36(67)44(84-38)63-22-20-32-40(57-30-17-13-14-18-30)59-48(55)61-42(32)63/h19-22,27-30,33-38,43-46,64-67H,11-18,23-26H2,1-10H3,(H,56,58,60)(H,57,59,61)/t33-,34-,35+,36+,37+,38+,43+,44+,45?,46?,87?,88?/m0/s1
• InChIKey: YZPBKPDVANZZDL-VETVDMQRSA-N
• XLogP: 8.28
• TPSA: 380.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1328.09
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate?

The IUPAC name of bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate (CID 166783979) is bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate.

What is the SMILES notation for bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate?

The canonical SMILES for bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate is COC([C@@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(OCOC(=O)OC(C)C)OCC(C)(C)OC(=O)OC(C)(C)COP(=O)(OCOC(=O)OC(C)C)C(OC)[C@@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate?

The InChIKey is YZPBKPDVANZZDL-VETVDMQRSA-N. The full InChI is InChI=1S/C53H78Cl2N8O23P2/c1-27(2)81-49(68)75-25-79-87(71,45(73-9)37-33(64)35(66)43(83-37)62-21-19-31-39(56-29-15-11-12-16-29)58-47(54)60-41(31)62)77-23-52(5,6)85-51(70)86-53(7,8)24-78-88(72,80-26-76-50(69)82-28(3)4)46(74-10)38-34(65)36(67)44(84-38)63-22-20-32-40(57-30-17-13-14-18-30)59-48(55)61-42(32)63/h19-22,27-30,33-38,43-46,64-67H,11-18,23-26H2,1-10H3,(H,56,58,60)(H,57,59,61)/t33-,34-,35+,36+,37+,38+,43+,44+,45?,46?,87?,88?/m0/s1.

What are the key properties of bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate?

bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate has a molecular weight of 1328.09 g/mol, XLogP of 8.28, 28 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-[[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxy-2-methylpropan-2-yl] carbonate is sourced from PubChem (CID 166783979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).