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

C36H39N13O4 — CID 11849128

IUPAC1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@H](NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C36H39N13O4/c1-2-49-45-32(44-46-49)30-28(50)29(51)34(53-30)48-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)42-35(43-33(27)48)47-17-15-25(20-47)41-36(52)40-24-14-9-16-37-18-24/h3-14,16,18,21,25-26,28-30,34,50-51H,2,15,17,19-20H2,1H3,(H,38,42,43)(H2,40,41,52)/t25-,28-,29+,30-,34+/m0/s1
InChIKeyFTAWWXFZVROGIO-GNLGIJOUSA-N
MW717.80 g/mol
LogP2.86
Rot. Bonds11

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

1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (PubChem CID 11849128) has the molecular formula C36H39N13O4 and a molecular weight of 717.80 g/mol. Its IUPAC name is 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
PubChem CID11849128
Molecular FormulaC36H39N13O4
Molecular Weight717.80 g/mol
Exact Mass717.32
IUPAC Name1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@H](NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C36H39N13O4/c1-2-49-45-32(44-46-49)30-28(50)29(51)34(53-30)48-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)42-35(43-33(27)48)47-17-15-25(20-47)41-36(52)40-24-14-9-16-37-18-24/h3-14,16,18,21,25-26,28-30,34,50-51H,2,15,17,19-20H2,1H3,(H,38,42,43)(H2,40,41,52)/t25-,28-,29+,30-,34+/m0/s1
InChIKeyFTAWWXFZVROGIO-GNLGIJOUSA-N
XLogP2.86
TPSA206.18 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.80
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]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-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (CID 11849128) is 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@H](NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The InChIKey is FTAWWXFZVROGIO-GNLGIJOUSA-N. The full InChI is InChI=1S/C36H39N13O4/c1-2-49-45-32(44-46-49)30-28(50)29(51)34(53-30)48-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)42-35(43-33(27)48)47-17-15-25(20-47)41-36(52)40-24-14-9-16-37-18-24/h3-14,16,18,21,25-26,28-30,34,50-51H,2,15,17,19-20H2,1H3,(H,38,42,43)(H2,40,41,52)/t25-,28-,29+,30-,34+/m0/s1.
What are the key properties of 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea has a molecular weight of 717.80 g/mol, XLogP of 2.86, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 11849128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).