1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea

C39H43N11O7 — CID 67542068

IUPAC1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
SMILESO=C(NCc1cccc(O)c1)NC1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C39H43N11O7/c51-20-26-17-43-50(47-26)32-15-31(34(55)35(32)56)49-21-42-33-36(40-18-30(23-4-8-27(52)9-5-23)24-6-10-28(53)11-7-24)45-38(46-37(33)49)48-13-12-25(19-48)44-39(57)41-16-22-2-1-3-29(54)14-22/h1-11,14,17,21,25,30-32,34-35,51-56H,12-13,15-16,18-20H2,(H,40,45,46)(H2,41,44,57)/t25?,31-,32+,34+,35-/m1/s1
InChIKeyNDILNFUDYGXCMI-YSQBSAPSSA-N
MW777.84 g/mol
LogP2.26
Rot. Bonds12

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

1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (PubChem CID 67542068) has the molecular formula C39H43N11O7 and a molecular weight of 777.84 g/mol. Its IUPAC name is 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
PubChem CID67542068
Molecular FormulaC39H43N11O7
Molecular Weight777.84 g/mol
Exact Mass777.33
IUPAC Name1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
SMILESO=C(NCc1cccc(O)c1)NC1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C39H43N11O7/c51-20-26-17-43-50(47-26)32-15-31(34(55)35(32)56)49-21-42-33-36(40-18-30(23-4-8-27(52)9-5-23)24-6-10-28(53)11-7-24)45-38(46-37(33)49)48-13-12-25(19-48)44-39(57)41-16-22-2-1-3-29(54)14-22/h1-11,14,17,21,25,30-32,34-35,51-56H,12-13,15-16,18-20H2,(H,40,45,46)(H2,41,44,57)/t25?,31-,32+,34+,35-/m1/s1
InChIKeyNDILNFUDYGXCMI-YSQBSAPSSA-N
XLogP2.26
TPSA252.09 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.84
LogP ≤ 52.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (CID 67542068) is 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is O=C(NCc1cccc(O)c1)NC1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1.
What is the InChIKey of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?
The InChIKey is NDILNFUDYGXCMI-YSQBSAPSSA-N. The full InChI is InChI=1S/C39H43N11O7/c51-20-26-17-43-50(47-26)32-15-31(34(55)35(32)56)49-21-42-33-36(40-18-30(23-4-8-27(52)9-5-23)24-6-10-28(53)11-7-24)45-38(46-37(33)49)48-13-12-25(19-48)44-39(57)41-16-22-2-1-3-29(54)14-22/h1-11,14,17,21,25,30-32,34-35,51-56H,12-13,15-16,18-20H2,(H,40,45,46)(H2,41,44,57)/t25?,31-,32+,34+,35-/m1/s1.
What are the key properties of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea has a molecular weight of 777.84 g/mol, XLogP of 2.26, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 67542068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).