1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea

C36H39N13O6 — CID 59497026

IUPAC1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5nnc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C36H39N13O6/c50-18-29-44-46-49(45-29)28-14-27(31(53)32(28)54)48-19-39-30-33(38-16-26(20-3-7-24(51)8-4-20)21-5-9-25(52)10-6-21)42-35(43-34(30)48)47-13-11-23(17-47)41-36(55)40-22-2-1-12-37-15-22/h1-10,12,15,19,23,26-28,31-32,50-54H,11,13-14,16-18H2,(H,38,42,43)(H2,40,41,55)/t23-,27-,28+,31+,32-/m1/s1
InChIKeyNIWDDUKABBZWMQ-KSCQYGIUSA-N
MW749.79 g/mol
LogP1.66
Rot. Bonds11

About 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea

1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (PubChem CID 59497026) has the molecular formula C36H39N13O6 and a molecular weight of 749.79 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
PubChem CID59497026
Molecular FormulaC36H39N13O6
Molecular Weight749.79 g/mol
Exact Mass749.31
IUPAC Name1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5nnc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C36H39N13O6/c50-18-29-44-46-49(45-29)28-14-27(31(53)32(28)54)48-19-39-30-33(38-16-26(20-3-7-24(51)8-4-20)21-5-9-25(52)10-6-21)42-35(43-34(30)48)47-13-11-23(17-47)41-36(55)40-22-2-1-12-37-15-22/h1-10,12,15,19,23,26-28,31-32,50-54H,11,13-14,16-18H2,(H,38,42,43)(H2,40,41,55)/t23-,27-,28+,31+,32-/m1/s1
InChIKeyNIWDDUKABBZWMQ-KSCQYGIUSA-N
XLogP1.66
TPSA257.64 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 51.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (CID 59497026) is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5nnc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1.
What is the InChIKey of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The InChIKey is NIWDDUKABBZWMQ-KSCQYGIUSA-N. The full InChI is InChI=1S/C36H39N13O6/c50-18-29-44-46-49(45-29)28-14-27(31(53)32(28)54)48-19-39-30-33(38-16-26(20-3-7-24(51)8-4-20)21-5-9-25(52)10-6-21)42-35(43-34(30)48)47-13-11-23(17-47)41-36(55)40-22-2-1-12-37-15-22/h1-10,12,15,19,23,26-28,31-32,50-54H,11,13-14,16-18H2,(H,38,42,43)(H2,40,41,55)/t23-,27-,28+,31+,32-/m1/s1.
What are the key properties of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea has a molecular weight of 749.79 g/mol, XLogP of 1.66, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 59497026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).