carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C86H123Cl5N27O38P5 — CID 157324572

About carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 157324572) has the molecular formula C86H123Cl5N27O38P5 and a molecular weight of 2475.22 g/mol. Its IUPAC name is carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 157324572
• Molecular Formula: C86H123Cl5N27O38P5
• Molecular Weight: 2475.22 g/mol
• Exact Mass: 2471.57
• IUPAC Name: carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: CC1(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CCCC1.CC1(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CCCC1.CN1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1.COCC1(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CCCC1.Cn1ccc(CNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=C=O
• InChI: InChI=1S/C18H27ClN5O8P.C17H22ClN6O7P.2C17H25ClN5O7P.C16H24ClN6O7P.CO2/c1-30-7-18(4-2-3-5-18)23-14-11-15(22-17(19)21-14)24(8-20-11)16-13(26)12(25)10(32-16)6-31-9-33(27,28)29;1-23-3-2-9(5-23)4-19-14-11-15(22-17(18)21-14)24(7-20-11)16-13(26)12(25)10(31-16)6-30-8-32(27,28)29;2*1-17(4-2-3-5-17)22-13-10-14(21-16(18)20-13)23(7-19-10)15-12(25)11(24)9(30-15)6-29-8-31(26,27)28;1-22-3-2-8(4-22)19-13-10-14(21-16(17)20-13)23(6-18-10)15-12(25)11(24)9(30-15)5-29-7-31(26,27)28;2-1-3/h8,10,12-13,16,25-26H,2-7,9H2,1H3,(H,21,22,23)(H2,27,28,29);2-3,5,7,10,12-13,16,25-26H,4,6,8H2,1H3,(H,19,21,22)(H2,27,28,29);2*7,9,11-12,15,24-25H,2-6,8H2,1H3,(H,20,21,22)(H2,26,27,28);6,8-9,11-12,15,24-25H,2-5,7H2,1H3,(H,19,20,21)(H2,26,27,28);/t2*10-,12-,13-,16-;2*9-,11-,12-,15-;8?,9-,11-,12-,15-;/m11111./s1
• InChIKey: BEOGIEKKACUVBK-ZBCJNOJTSA-N
• XLogP: 1.60
• TPSA: 911.94 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 55
• Rotatable Bonds: 38
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2475.22
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 157324572) is carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is CC1(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CCCC1.CC1(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CCCC1.CN1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1.COCC1(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CCCC1.Cn1ccc(CNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=C=O.

What is the InChIKey of carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is BEOGIEKKACUVBK-ZBCJNOJTSA-N. The full InChI is InChI=1S/C18H27ClN5O8P.C17H22ClN6O7P.2C17H25ClN5O7P.C16H24ClN6O7P.CO2/c1-30-7-18(4-2-3-5-18)23-14-11-15(22-17(19)21-14)24(8-20-11)16-13(26)12(25)10(32-16)6-31-9-33(27,28)29;1-23-3-2-9(5-23)4-19-14-11-15(22-17(18)21-14)24(7-20-11)16-13(26)12(25)10(31-16)6-30-8-32(27,28)29;2*1-17(4-2-3-5-17)22-13-10-14(21-16(18)20-13)23(7-19-10)15-12(25)11(24)9(30-15)6-29-8-31(26,27)28;1-22-3-2-8(4-22)19-13-10-14(21-16(17)20-13)23(6-18-10)15-12(25)11(24)9(30-15)5-29-7-31(26,27)28;2-1-3/h8,10,12-13,16,25-26H,2-7,9H2,1H3,(H,21,22,23)(H2,27,28,29);2-3,5,7,10,12-13,16,25-26H,4,6,8H2,1H3,(H,19,21,22)(H2,27,28,29);2*7,9,11-12,15,24-25H,2-6,8H2,1H3,(H,20,21,22)(H2,26,27,28);6,8-9,11-12,15,24-25H,2-5,7H2,1H3,(H,19,20,21)(H2,26,27,28);/t2*10-,12-,13-,16-;2*9-,11-,12-,15-;8?,9-,11-,12-,15-;/m11111./s1.

What are the key properties of carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 2475.22 g/mol, XLogP of 1.60, 38 rotatable bonds, 25 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[(2R,3S,4R,5R)-5-[2-chloro-6-[[1-(methoxymethyl)cyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;bis([(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid);[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylpyrrol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 157324572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).