1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea

C53H74N24O7 — CID 59418925

IUPAC1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea
SMILESCCn1cnc(CCNc2nc(NC3CCC(NC(=O)NC4CCC(Nc5nc(NCCc6cn(CC)cn6)nc6c5ncn6[C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)CC4)CC3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C53H74N24O7/c1-3-72-21-33(56-25-72)13-15-54-51-66-47(41-49(68-51)74(27-58-41)37-17-39(45(82)43(37)80)76-60-19-35(23-78)70-76)62-29-5-9-31(10-6-29)64-53(84)65-32-11-7-30(8-12-32)63-48-42-50(69-52(67-48)55-16-14-34-22-73(4-2)26-57-34)75(28-59-42)38-18-40(46(83)44(38)81)77-61-20-36(24-79)71-77/h19-22,25-32,37-40,43-46,78-83H,3-18,23-24H2,1-2H3,(H2,64,65,84)(H2,54,62,66,68)(H2,55,63,67,69)/t29?,30?,31?,32?,37-,38-,39+,40+,43+,44+,45-,46-/m1/s1
InChIKeyUUOHLKSHOPRJIE-MUFUTZCSSA-N
MW1159.34 g/mol
LogP1.14
Rot. Bonds22

About 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea

1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea (PubChem CID 59418925) has the molecular formula C53H74N24O7 and a molecular weight of 1159.34 g/mol. Its IUPAC name is 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea
PubChem CID59418925
Molecular FormulaC53H74N24O7
Molecular Weight1159.34 g/mol
Exact Mass1158.62
IUPAC Name1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea
SMILESCCn1cnc(CCNc2nc(NC3CCC(NC(=O)NC4CCC(Nc5nc(NCCc6cn(CC)cn6)nc6c5ncn6[C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)CC4)CC3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C53H74N24O7/c1-3-72-21-33(56-25-72)13-15-54-51-66-47(41-49(68-51)74(27-58-41)37-17-39(45(82)43(37)80)76-60-19-35(23-78)70-76)62-29-5-9-31(10-6-29)64-53(84)65-32-11-7-30(8-12-32)63-48-42-50(69-52(67-48)55-16-14-34-22-73(4-2)26-57-34)75(28-59-42)38-18-40(46(83)44(38)81)77-61-20-36(24-79)71-77/h19-22,25-32,37-40,43-46,78-83H,3-18,23-24H2,1-2H3,(H2,64,65,84)(H2,54,62,66,68)(H2,55,63,67,69)/t29?,30?,31?,32?,37-,38-,39+,40+,43+,44+,45-,46-/m1/s1
InChIKeyUUOHLKSHOPRJIE-MUFUTZCSSA-N
XLogP1.14
TPSA394.89 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.34
LogP ≤ 51.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea?
The IUPAC name of 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea (CID 59418925) is 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea is CCn1cnc(CCNc2nc(NC3CCC(NC(=O)NC4CCC(Nc5nc(NCCc6cn(CC)cn6)nc6c5ncn6[C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)CC4)CC3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)c1.
What is the InChIKey of 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea?
The InChIKey is UUOHLKSHOPRJIE-MUFUTZCSSA-N. The full InChI is InChI=1S/C53H74N24O7/c1-3-72-21-33(56-25-72)13-15-54-51-66-47(41-49(68-51)74(27-58-41)37-17-39(45(82)43(37)80)76-60-19-35(23-78)70-76)62-29-5-9-31(10-6-29)64-53(84)65-32-11-7-30(8-12-32)63-48-42-50(69-52(67-48)55-16-14-34-22-73(4-2)26-57-34)75(28-59-42)38-18-40(46(83)44(38)81)77-61-20-36(24-79)71-77/h19-22,25-32,37-40,43-46,78-83H,3-18,23-24H2,1-2H3,(H2,64,65,84)(H2,54,62,66,68)(H2,55,63,67,69)/t29?,30?,31?,32?,37-,38-,39+,40+,43+,44+,45-,46-/m1/s1.
What are the key properties of 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea?
1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea has a molecular weight of 1159.34 g/mol, XLogP of 1.14, 22 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 59418925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).