N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide

C33H42Cl2N14O7 — CID 88576034

About N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide

N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide (PubChem CID 88576034) has the molecular formula C33H42Cl2N14O7 and a molecular weight of 817.70 g/mol. Its IUPAC name is N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide
• PubChem CID: 88576034
• Molecular Formula: C33H42Cl2N14O7
• Molecular Weight: 817.70 g/mol
• Exact Mass: 816.27
• IUPAC Name: N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide
• SMILES: O=C(CO)N[C@@H]1CC[C@H](n2cnc3c(N[C@@H]4CCN(C(=O)N5CC[C@@H](Nc6nc(Cl)nc7c6ncn7[C@@H]6C[C@H](NC(=O)CO)[C@@H](O)[C@H]6O)C5)C4)nc(Cl)nc32)C1
• InChI: InChI=1S/C33H42Cl2N14O7/c34-31-42-27(23-29(44-31)48(13-36-23)18-2-1-15(7-18)38-21(52)11-50)39-16-3-5-46(9-16)33(56)47-6-4-17(10-47)40-28-24-30(45-32(35)43-28)49(14-37-24)20-8-19(25(54)26(20)55)41-22(53)12-51/h13-20,25-26,50-51,54-55H,1-12H2,(H,38,52)(H,41,53)(H,39,42,44)(H,40,43,45)/t15-,16-,17-,18+,19+,20-,25-,26+/m1/s1
• InChIKey: YLZYSYOWTLRCAD-MGVNPTSJSA-N
• XLogP: -0.59
• TPSA: 273.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.70
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide?

The IUPAC name of N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide (CID 88576034) is N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide is O=C(CO)N[C@@H]1CC[C@H](n2cnc3c(N[C@@H]4CCN(C(=O)N5CC[C@@H](Nc6nc(Cl)nc7c6ncn7[C@@H]6C[C@H](NC(=O)CO)[C@@H](O)[C@H]6O)C5)C4)nc(Cl)nc32)C1.

What is the InChIKey of N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide?

The InChIKey is YLZYSYOWTLRCAD-MGVNPTSJSA-N. The full InChI is InChI=1S/C33H42Cl2N14O7/c34-31-42-27(23-29(44-31)48(13-36-23)18-2-1-15(7-18)38-21(52)11-50)39-16-3-5-46(9-16)33(56)47-6-4-17(10-47)40-28-24-30(45-32(35)43-28)49(14-37-24)20-8-19(25(54)26(20)55)41-22(53)12-51/h13-20,25-26,50-51,54-55H,1-12H2,(H,38,52)(H,41,53)(H,39,42,44)(H,40,43,45)/t15-,16-,17-,18+,19+,20-,25-,26+/m1/s1.

What are the key properties of N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide?

N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide has a molecular weight of 817.70 g/mol, XLogP of -0.59, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[2-chloro-6-[[(3R)-1-[(3R)-3-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 88576034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).