[6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate

C30H34F3N9O5 — CID 176591597

IUPAC[6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(OCOC(=O)OC3CCCC3)c(F)n2)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
InChIInChI=1S/C30H34F3N9O5/c31-25(32)24(43)30(35)8-3-9-41(13-30)21-11-36-20(10-17(21)12-42-15-39-23-27(34)37-14-38-28(23)42)19-6-7-22(26(33)40-19)45-16-46-29(44)47-18-4-1-2-5-18/h6-7,10-11,14-15,18,24-25,43H,1-5,8-9,12-13,16,35H2,(H2,34,37,38)/t24-,30-/m1/s1
InChIKeyZUKULNKLJNYRQI-AYWVHJORSA-N
MW657.65 g/mol
LogP3.41
Rot. Bonds10

About [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate

[6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate (PubChem CID 176591597) has the molecular formula C30H34F3N9O5 and a molecular weight of 657.65 g/mol. Its IUPAC name is [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate.

Molecular Properties

Compound Name[6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate
PubChem CID176591597
Molecular FormulaC30H34F3N9O5
Molecular Weight657.65 g/mol
Exact Mass657.26
IUPAC Name[6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(OCOC(=O)OC3CCCC3)c(F)n2)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
InChIInChI=1S/C30H34F3N9O5/c31-25(32)24(43)30(35)8-3-9-41(13-30)21-11-36-20(10-17(21)12-42-15-39-23-27(34)37-14-38-28(23)42)19-6-7-22(26(33)40-19)45-16-46-29(44)47-18-4-1-2-5-18/h6-7,10-11,14-15,18,24-25,43H,1-5,8-9,12-13,16,35H2,(H2,34,37,38)/t24-,30-/m1/s1
InChIKeyZUKULNKLJNYRQI-AYWVHJORSA-N
XLogP3.41
TPSA189.65 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate 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 [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate?
The IUPAC name of [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate (CID 176591597) is [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate.
What is the SMILES notation for [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate?
The canonical SMILES for [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(OCOC(=O)OC3CCCC3)c(F)n2)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1.
What is the InChIKey of [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate?
The InChIKey is ZUKULNKLJNYRQI-AYWVHJORSA-N. The full InChI is InChI=1S/C30H34F3N9O5/c31-25(32)24(43)30(35)8-3-9-41(13-30)21-11-36-20(10-17(21)12-42-15-39-23-27(34)37-14-38-28(23)42)19-6-7-22(26(33)40-19)45-16-46-29(44)47-18-4-1-2-5-18/h6-7,10-11,14-15,18,24-25,43H,1-5,8-9,12-13,16,35H2,(H2,34,37,38)/t24-,30-/m1/s1.
What are the key properties of [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate?
[6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate has a molecular weight of 657.65 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate is sourced from PubChem (CID 176591597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).