N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide

C49H70N20O7 — CID 88576249

About N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide

N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide (PubChem CID 88576249) has the molecular formula C49H70N20O7 and a molecular weight of 1051.23 g/mol. Its IUPAC name is N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide
• PubChem CID: 88576249
• Molecular Formula: C49H70N20O7
• Molecular Weight: 1051.23 g/mol
• Exact Mass: 1050.57
• IUPAC Name: N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide
• SMILES: Cn1cnc(CCNc2nc(NC3CCC(NC(=O)NC4CCC(Nc5nc(NCCc6cn(C)cn6)nc6c5ncn6[C@@H]5C[C@H](NC(=O)CO)[C@@H](O)[C@H]5O)CC4)CC3)c3ncn([C@H]4CC[C@@H](NC(=O)CO)C4)c3n2)c1
• InChI: InChI=1S/C49H70N20O7/c1-66-19-32(52-23-66)13-15-50-47-62-43(39-45(64-47)68(25-54-39)34-12-11-31(17-34)56-37(72)21-70)57-27-3-7-29(8-4-27)59-49(76)60-30-9-5-28(6-10-30)58-44-40-46(65-48(63-44)51-16-14-33-20-67(2)24-53-33)69(26-55-40)36-18-35(41(74)42(36)75)61-38(73)22-71/h19-20,23-31,34-36,41-42,70-71,74-75H,3-18,21-22H2,1-2H3,(H,56,72)(H,61,73)(H2,59,60,76)(H2,50,57,62,64)(H2,51,58,63,65)/t27?,28?,29?,30?,31-,34+,35+,36-,41-,42+/m1/s1
• InChIKey: ODEVJAMUGYRWKQ-WTSUCCTPSA-N
• XLogP: 0.53
• TPSA: 351.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.23
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide?

The IUPAC name of N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide (CID 88576249) is N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide is Cn1cnc(CCNc2nc(NC3CCC(NC(=O)NC4CCC(Nc5nc(NCCc6cn(C)cn6)nc6c5ncn6[C@@H]5C[C@H](NC(=O)CO)[C@@H](O)[C@H]5O)CC4)CC3)c3ncn([C@H]4CC[C@@H](NC(=O)CO)C4)c3n2)c1.

What is the InChIKey of N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide?

The InChIKey is ODEVJAMUGYRWKQ-WTSUCCTPSA-N. The full InChI is InChI=1S/C49H70N20O7/c1-66-19-32(52-23-66)13-15-50-47-62-43(39-45(64-47)68(25-54-39)34-12-11-31(17-34)56-37(72)21-70)57-27-3-7-29(8-4-27)59-49(76)60-30-9-5-28(6-10-30)58-44-40-46(65-48(63-44)51-16-14-33-20-67(2)24-53-33)69(26-55-40)36-18-35(41(74)42(36)75)61-38(73)22-71/h19-20,23-31,34-36,41-42,70-71,74-75H,3-18,21-22H2,1-2H3,(H,56,72)(H,61,73)(H2,59,60,76)(H2,50,57,62,64)(H2,51,58,63,65)/t27?,28?,29?,30?,31-,34+,35+,36-,41-,42+/m1/s1.

What are the key properties of N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide?

N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide has a molecular weight of 1051.23 g/mol, XLogP of 0.53, 20 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 88576249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).