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

C45H62N20O9 — CID 24877821

IUPACN-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESCn1cnc(CCNc2nc(N[C@@H]3CCN(C(=O)N4CC[C@@H](Nc5nc(NCCc6cn(C)cn6)nc6c5ncn6[C@@H]5C[C@H](NC(=O)CO)[C@@H](O)[C@H]5O)C4)C3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C45H62N20O9/c1-60-13-23(48-19-60)3-7-46-43-56-39(33-41(58-43)64(21-50-33)29-11-27(35(70)37(29)72)54-31(68)17-66)52-25-5-9-62(15-25)45(74)63-10-6-26(16-63)53-40-34-42(59-44(57-40)47-8-4-24-14-61(2)20-49-24)65(22-51-34)30-12-28(36(71)38(30)73)55-32(69)18-67/h13-14,19-22,25-30,35-38,66-67,70-73H,3-12,15-18H2,1-2H3,(H,54,68)(H,55,69)(H2,46,52,56,58)(H2,47,53,57,59)/t25-,26-,27+,28+,29-,30-,35-,36-,37+,38+/m1/s1
InChIKeyZWAAIGLNHFQJKD-WDZYVUJISA-N
MW1027.12 g/mol
LogP-3.18
Rot. Bonds18

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

N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 24877821) has the molecular formula C45H62N20O9 and a molecular weight of 1027.12 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID24877821
Molecular FormulaC45H62N20O9
Molecular Weight1027.12 g/mol
Exact Mass1026.50
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESCn1cnc(CCNc2nc(N[C@@H]3CCN(C(=O)N4CC[C@@H](Nc5nc(NCCc6cn(C)cn6)nc6c5ncn6[C@@H]5C[C@H](NC(=O)CO)[C@@H](O)[C@H]5O)C4)C3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C45H62N20O9/c1-60-13-23(48-19-60)3-7-46-43-56-39(33-41(58-43)64(21-50-33)29-11-27(35(70)37(29)72)54-31(68)17-66)52-25-5-9-62(15-25)45(74)63-10-6-26(16-63)53-40-34-42(59-44(57-40)47-8-4-24-14-61(2)20-49-24)65(22-51-34)30-12-28(36(71)38(30)73)55-32(69)18-67/h13-14,19-22,25-30,35-38,66-67,70-73H,3-12,15-18H2,1-2H3,(H,54,68)(H,55,69)(H2,46,52,56,58)(H2,47,53,57,59)/t25-,26-,27+,28+,29-,30-,35-,36-,37+,38+/m1/s1
InChIKeyZWAAIGLNHFQJKD-WDZYVUJISA-N
XLogP-3.18
TPSA374.09 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.12
LogP ≤ 5-3.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 24877821) is N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is Cn1cnc(CCNc2nc(N[C@@H]3CCN(C(=O)N4CC[C@@H](Nc5nc(NCCc6cn(C)cn6)nc6c5ncn6[C@@H]5C[C@H](NC(=O)CO)[C@@H](O)[C@H]5O)C4)C3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)c1.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is ZWAAIGLNHFQJKD-WDZYVUJISA-N. The full InChI is InChI=1S/C45H62N20O9/c1-60-13-23(48-19-60)3-7-46-43-56-39(33-41(58-43)64(21-50-33)29-11-27(35(70)37(29)72)54-31(68)17-66)52-25-5-9-62(15-25)45(74)63-10-6-26(16-63)53-40-34-42(59-44(57-40)47-8-4-24-14-61(2)20-49-24)65(22-51-34)30-12-28(36(71)38(30)73)55-32(69)18-67/h13-14,19-22,25-30,35-38,66-67,70-73H,3-12,15-18H2,1-2H3,(H,54,68)(H,55,69)(H2,46,52,56,58)(H2,47,53,57,59)/t25-,26-,27+,28+,29-,30-,35-,36-,37+,38+/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 1027.12 g/mol, XLogP of -3.18, 18 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 24877821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).