1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea

C41H41N13O4 — CID 67542538

IUPAC1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](c5nnn(Cc6ccccc6)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C41H41N13O4/c55-33-34(56)39(58-35(33)37-49-51-54(50-37)23-26-11-4-1-5-12-26)53-25-44-32-36(43-22-31(27-13-6-2-7-14-27)28-15-8-3-9-16-28)47-40(48-38(32)53)52-20-18-30(24-52)46-41(57)45-29-17-10-19-42-21-29/h1-17,19,21,25,30-31,33-35,39,55-56H,18,20,22-24H2,(H,43,47,48)(H2,45,46,57)/t30-,33+,34-,35+,39-/m1/s1
InChIKeyTWFRZISYLPAVIK-HKJNQQSNSA-N
MW779.87 g/mol
LogP3.89
Rot. Bonds12

About 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea

1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (PubChem CID 67542538) has the molecular formula C41H41N13O4 and a molecular weight of 779.87 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
PubChem CID67542538
Molecular FormulaC41H41N13O4
Molecular Weight779.87 g/mol
Exact Mass779.34
IUPAC Name1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](c5nnn(Cc6ccccc6)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C41H41N13O4/c55-33-34(56)39(58-35(33)37-49-51-54(50-37)23-26-11-4-1-5-12-26)53-25-44-32-36(43-22-31(27-13-6-2-7-14-27)28-15-8-3-9-16-28)47-40(48-38(32)53)52-20-18-30(24-52)46-41(57)45-29-17-10-19-42-21-29/h1-17,19,21,25,30-31,33-35,39,55-56H,18,20,22-24H2,(H,43,47,48)(H2,45,46,57)/t30-,33+,34-,35+,39-/m1/s1
InChIKeyTWFRZISYLPAVIK-HKJNQQSNSA-N
XLogP3.89
TPSA206.18 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.87
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (CID 67542538) is 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](c5nnn(Cc6ccccc6)n5)[C@@H](O)[C@H]4O)c3n2)C1.
What is the InChIKey of 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The InChIKey is TWFRZISYLPAVIK-HKJNQQSNSA-N. The full InChI is InChI=1S/C41H41N13O4/c55-33-34(56)39(58-35(33)37-49-51-54(50-37)23-26-11-4-1-5-12-26)53-25-44-32-36(43-22-31(27-13-6-2-7-14-27)28-15-8-3-9-16-28)47-40(48-38(32)53)52-20-18-30(24-52)46-41(57)45-29-17-10-19-42-21-29/h1-17,19,21,25,30-31,33-35,39,55-56H,18,20,22-24H2,(H,43,47,48)(H2,45,46,57)/t30-,33+,34-,35+,39-/m1/s1.
What are the key properties of 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea has a molecular weight of 779.87 g/mol, XLogP of 3.89, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[9-[(2R,3R,4S,5R)-5-(2-benzyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 67542538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).