(1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol

C25H26BrN5O3 — CID 10577980

IUPAC(1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
SMILESNc1ncnc2c1nc(Br)n2[C@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)[C@@H]1O
InChIInChI=1S/C25H26BrN5O3/c26-25-30-21-23(27)28-15-29-24(21)31(25)19-11-20(34-13-17-9-5-2-6-10-17)18(22(19)32)14-33-12-16-7-3-1-4-8-16/h1-10,15,18-20,22,32H,11-14H2,(H2,27,28,29)/t18-,19+,20+,22+/m1/s1
InChIKeyGPHAJHUQCJOZRY-AQCRLBJHSA-N
MW524.42 g/mol
LogP3.90
Rot. Bonds8

About (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol

(1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol (PubChem CID 10577980) has the molecular formula C25H26BrN5O3 and a molecular weight of 524.42 g/mol. Its IUPAC name is (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
PubChem CID10577980
Molecular FormulaC25H26BrN5O3
Molecular Weight524.42 g/mol
Exact Mass523.12
IUPAC Name(1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
SMILESNc1ncnc2c1nc(Br)n2[C@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)[C@@H]1O
InChIInChI=1S/C25H26BrN5O3/c26-25-30-21-23(27)28-15-29-24(21)31(25)19-11-20(34-13-17-9-5-2-6-10-17)18(22(19)32)14-33-12-16-7-3-1-4-8-16/h1-10,15,18-20,22,32H,11-14H2,(H2,27,28,29)/t18-,19+,20+,22+/m1/s1
InChIKeyGPHAJHUQCJOZRY-AQCRLBJHSA-N
XLogP3.90
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 54198845
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
(1S,2R,3S,5S)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 99649405
(1S,2S,3S,5R)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 99681084
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 19007161
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
(2R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)-2,3-dihydrofuran-4-ol
CID 156724421
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol (CID 10577980) is (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol is Nc1ncnc2c1nc(Br)n2[C@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The InChIKey is GPHAJHUQCJOZRY-AQCRLBJHSA-N. The full InChI is InChI=1S/C25H26BrN5O3/c26-25-30-21-23(27)28-15-29-24(21)31(25)19-11-20(34-13-17-9-5-2-6-10-17)18(22(19)32)14-33-12-16-7-3-1-4-8-16/h1-10,15,18-20,22,32H,11-14H2,(H2,27,28,29)/t18-,19+,20+,22+/m1/s1.
What are the key properties of (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol?
(1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol has a molecular weight of 524.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 10577980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).