(1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol

C41H51Cl2N21O6 — CID 59418920

About (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol (PubChem CID 59418920) has the molecular formula C41H51Cl2N21O6 and a molecular weight of 1004.91 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol
• PubChem CID: 59418920
• Molecular Formula: C41H51Cl2N21O6
• Molecular Weight: 1004.91 g/mol
• Exact Mass: 1003.37
• IUPAC Name: (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol
• SMILES: OCc1cnn([C@H]2C[C@@H](n3cnc4c(NC5CCC(Nc6ncnc(NC7CCC(Nc8nc(Cl)nc9c8ncn9[C@@H]8C[C@H](n9ncc(CO)n9)[C@@H](O)[C@H]8O)CC7)n6)CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C41H51Cl2N21O6/c42-38-54-34(28-36(56-38)61(16-46-28)24-9-26(32(69)30(24)67)63-48-11-22(13-65)59-63)50-18-1-5-20(6-2-18)52-40-44-15-45-41(58-40)53-21-7-3-19(4-8-21)51-35-29-37(57-39(43)55-35)62(17-47-29)25-10-27(33(70)31(25)68)64-49-12-23(14-66)60-64/h11-12,15-21,24-27,30-33,65-70H,1-10,13-14H2,(H,50,54,56)(H,51,55,57)(H2,44,45,52,53,58)/t18?,19?,20?,21?,24-,25-,26+,27+,30+,31+,32-,33-/m1/s1
• InChIKey: CNXRKPCPKXWALX-LTQQGPTJSA-N
• XLogP: 1.11
• TPSA: 356.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.91
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol (CID 59418920) is (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol is OCc1cnn([C@H]2C[C@@H](n3cnc4c(NC5CCC(Nc6ncnc(NC7CCC(Nc8nc(Cl)nc9c8ncn9[C@@H]8C[C@H](n9ncc(CO)n9)[C@@H](O)[C@H]8O)CC7)n6)CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol?

The InChIKey is CNXRKPCPKXWALX-LTQQGPTJSA-N. The full InChI is InChI=1S/C41H51Cl2N21O6/c42-38-54-34(28-36(56-38)61(16-46-28)24-9-26(32(69)30(24)67)63-48-11-22(13-65)59-63)50-18-1-5-20(6-2-18)52-40-44-15-45-41(58-40)53-21-7-3-19(4-8-21)51-35-29-37(57-39(43)55-35)62(17-47-29)25-10-27(33(70)31(25)68)64-49-12-23(14-66)60-64/h11-12,15-21,24-27,30-33,65-70H,1-10,13-14H2,(H,50,54,56)(H,51,55,57)(H2,44,45,52,53,58)/t18?,19?,20?,21?,24-,25-,26+,27+,30+,31+,32-,33-/m1/s1.

What are the key properties of (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol has a molecular weight of 1004.91 g/mol, XLogP of 1.11, 14 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-5-[4-(hydroxymethyl)triazol-2-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 59418920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).