(1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol

C31H37N11O4 — CID 66735747

IUPAC(1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(N)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C31H37N11O4/c1-2-25-37-39-42(38-25)24-13-23(27(45)28(24)46)41-16-34-26-29(35-31(36-30(26)41)40-12-11-19(32)15-40)33-14-22(17-3-7-20(43)8-4-17)18-5-9-21(44)10-6-18/h3-10,16,19,22-24,27-28,43-46H,2,11-15,32H2,1H3,(H,33,35,36)/t19?,23-,24+,27+,28-/m1/s1
InChIKeyDFVZZFDCQYDRPV-ZTKUSCEPSA-N
MW627.71 g/mol
LogP1.48
Rot. Bonds9

About (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol (PubChem CID 66735747) has the molecular formula C31H37N11O4 and a molecular weight of 627.71 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
PubChem CID66735747
Molecular FormulaC31H37N11O4
Molecular Weight627.71 g/mol
Exact Mass627.30
IUPAC Name(1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(N)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C31H37N11O4/c1-2-25-37-39-42(38-25)24-13-23(27(45)28(24)46)41-16-34-26-29(35-31(36-30(26)41)40-12-11-19(32)15-40)33-14-22(17-3-7-20(43)8-4-17)18-5-9-21(44)10-6-18/h3-10,16,19,22-24,27-28,43-46H,2,11-15,32H2,1H3,(H,33,35,36)/t19?,23-,24+,27+,28-/m1/s1
InChIKeyDFVZZFDCQYDRPV-ZTKUSCEPSA-N
XLogP1.48
TPSA209.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol (CID 66735747) is (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(N)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol?
The InChIKey is DFVZZFDCQYDRPV-ZTKUSCEPSA-N. The full InChI is InChI=1S/C31H37N11O4/c1-2-25-37-39-42(38-25)24-13-23(27(45)28(24)46)41-16-34-26-29(35-31(36-30(26)41)40-12-11-19(32)15-40)33-14-22(17-3-7-20(43)8-4-17)18-5-9-21(44)10-6-18/h3-10,16,19,22-24,27-28,43-46H,2,11-15,32H2,1H3,(H,33,35,36)/t19?,23-,24+,27+,28-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol has a molecular weight of 627.71 g/mol, XLogP of 1.48, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 66735747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).