[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

C36H44Cl2N18O5 — CID 88576133

About [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone

[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 88576133) has the molecular formula C36H44Cl2N18O5 and a molecular weight of 879.77 g/mol. Its IUPAC name is [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 88576133
• Molecular Formula: C36H44Cl2N18O5
• Molecular Weight: 879.77 g/mol
• Exact Mass: 878.31
• IUPAC Name: [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: O=C(N1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)CC1)N1CC[C@@H](Nc2nc(Cl)nc3c2ncn3[C@H]2CC[C@@H](n3ncc(CO)n3)C2)C1
• InChI: InChI=1S/C36H44Cl2N18O5/c37-34-46-31(26-32(47-34)53(16-39-26)22-1-2-23(9-22)55-41-11-20(14-57)49-55)44-19-5-8-52(13-19)36(61)51-6-3-18(4-7-51)43-30-27-33(48-35(38)45-30)54(17-40-27)24-10-25(29(60)28(24)59)56-42-12-21(15-58)50-56/h11-12,16-19,22-25,28-29,57-60H,1-10,13-15H2,(H,43,45,48)(H,44,46,47)/t19-,22+,23-,24-,25+,28+,29-/m1/s1
• InChIKey: VKDQDICKGLIRIO-RQHUCEJBSA-N
• XLogP: 1.50
• TPSA: 277.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.77
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 88576133) is [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is O=C(N1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)CC1)N1CC[C@@H](Nc2nc(Cl)nc3c2ncn3[C@H]2CC[C@@H](n3ncc(CO)n3)C2)C1.

What is the InChIKey of [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The InChIKey is VKDQDICKGLIRIO-RQHUCEJBSA-N. The full InChI is InChI=1S/C36H44Cl2N18O5/c37-34-46-31(26-32(47-34)53(16-39-26)22-1-2-23(9-22)55-41-11-20(14-57)49-55)44-19-5-8-52(13-19)36(61)51-6-3-18(4-7-51)43-30-27-33(48-35(38)45-30)54(17-40-27)24-10-25(29(60)28(24)59)56-42-12-21(15-58)50-56/h11-12,16-19,22-25,28-29,57-60H,1-10,13-15H2,(H,43,45,48)(H,44,46,47)/t19-,22+,23-,24-,25+,28+,29-/m1/s1.

What are the key properties of [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone?

[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 879.77 g/mol, XLogP of 1.50, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[2-chloro-9-[(1S,3R)-3-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 88576133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).