(2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide)

C87H126I3N33O25S2 — CID 157401721

About (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide)

(2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide) (PubChem CID 157401721) has the molecular formula C87H126I3N33O25S2 and a molecular weight of 2479.02 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide).

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide)
• PubChem CID: 157401721
• Molecular Formula: C87H126I3N33O25S2
• Molecular Weight: 2479.02 g/mol
• Exact Mass: 2477.62
• IUPAC Name: (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide)
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)C(O)[C@@H]1O.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCN)C(O)[C@@H]1O.NCCCN(CCI)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O.NCCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)C1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)C(O)[C@@H]1O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C20H26N6O3S.C18H28IN7O5.C17H26IN7O5.C15H24IN7O3.C14H22N6O3S.3CO2/c21-7-4-8-30-10-14-16(27)17(28)20(29-14)26-12-25-15-18(23-11-24-19(15)26)22-9-13-5-2-1-3-6-13;1-21-15-12-16(23-8-22-15)26(9-24-12)17-14(28)13(27)11(31-17)7-25(6-4-19)5-2-3-10(20)18(29)30;18-3-5-24(4-1-2-9(19)17(28)29)6-10-12(26)13(27)16(30-10)25-8-23-11-14(20)21-7-22-15(11)25;16-2-5-22(4-1-3-17)6-9-11(24)12(25)15(26-9)23-8-21-10-13(18)19-7-20-14(10)23;1-16-12-9-13(18-6-17-12)20(7-19-9)14-11(22)10(21)8(23-14)5-24-4-2-3-15;3*2-1-3/h1-3,5-6,11-12,14,16-17,20,27-28H,4,7-10,21H2,(H,22,23,24);8-11,13-14,17,27-28H,2-7,20H2,1H3,(H,29,30)(H,21,22,23);7-10,12-13,16,26-27H,1-6,19H2,(H,28,29)(H2,20,21,22);7-9,11-12,15,24-25H,1-6,17H2,(H2,18,19,20);6-8,10-11,14,21-22H,2-5,15H2,1H3,(H,16,17,18);;;/t14-,16?,17+,20-;10-,11+,13?,14-,17+;9-,10+,12?,13-,16+;9-,11?,12+,15-;8-,10?,11+,14-;;;/m10011.../s1
• InChIKey: BNGBGAGJDSERCG-QYRPDHIVSA-N
• XLogP: -3.56
• TPSA: 871.42 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 58
• Rotatable Bonds: 45
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2479.02
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide)?

The IUPAC name of (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide) (CID 157401721) is (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide).

What is the SMILES notation for (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide)?

The canonical SMILES for (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide) is CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)C(O)[C@@H]1O.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCN)C(O)[C@@H]1O.NCCCN(CCI)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O.NCCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)C1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)C(O)[C@@H]1O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide)?

The InChIKey is BNGBGAGJDSERCG-QYRPDHIVSA-N. The full InChI is InChI=1S/C20H26N6O3S.C18H28IN7O5.C17H26IN7O5.C15H24IN7O3.C14H22N6O3S.3CO2/c21-7-4-8-30-10-14-16(27)17(28)20(29-14)26-12-25-15-18(23-11-24-19(15)26)22-9-13-5-2-1-3-6-13;1-21-15-12-16(23-8-22-15)26(9-24-12)17-14(28)13(27)11(31-17)7-25(6-4-19)5-2-3-10(20)18(29)30;18-3-5-24(4-1-2-9(19)17(28)29)6-10-12(26)13(27)16(30-10)25-8-23-11-14(20)21-7-22-15(11)25;16-2-5-22(4-1-3-17)6-9-11(24)12(25)15(26-9)23-8-21-10-13(18)19-7-20-14(10)23;1-16-12-9-13(18-6-17-12)20(7-19-9)14-11(22)10(21)8(23-14)5-24-4-2-3-15;3*2-1-3/h1-3,5-6,11-12,14,16-17,20,27-28H,4,7-10,21H2,(H,22,23,24);8-11,13-14,17,27-28H,2-7,20H2,1H3,(H,29,30)(H,21,22,23);7-10,12-13,16,26-27H,1-6,19H2,(H,28,29)(H2,20,21,22);7-9,11-12,15,24-25H,1-6,17H2,(H2,18,19,20);6-8,10-11,14,21-22H,2-5,15H2,1H3,(H,16,17,18);;;/t14-,16?,17+,20-;10-,11+,13?,14-,17+;9-,10+,12?,13-,16+;9-,11?,12+,15-;8-,10?,11+,14-;;;/m10011.../s1.

What are the key properties of (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide)?

(2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide) has a molecular weight of 2479.02 g/mol, XLogP of -3.56, 45 rotatable bonds, 22 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid;(2R,4S,5R)-2-[[3-aminopropyl(2-iodoethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(benzylamino)purin-9-yl]oxolane-3,4-diol;(2S,4S,5R)-2-(3-aminopropylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tris(carbon dioxide) is sourced from PubChem (CID 157401721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).