[5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol

C16H18BrN5O2 — CID 145444487

IUPAC[5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol
SMILESC#CC1CC(CO)OC1n1cnc2c(N3CCCC3)nc(Br)nc21
InChIInChI=1S/C16H18BrN5O2/c1-2-10-7-11(8-23)24-15(10)22-9-18-12-13(21-5-3-4-6-21)19-16(17)20-14(12)22/h1,9-11,15,23H,3-8H2
InChIKeyCHDFUUPOPCCERT-UHFFFAOYSA-N
MW392.26 g/mol
LogP1.72
Rot. Bonds3

About [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol

[5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol (PubChem CID 145444487) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol
PubChem CID145444487
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Name[5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol
SMILESC#CC1CC(CO)OC1n1cnc2c(N3CCCC3)nc(Br)nc21
InChIInChI=1S/C16H18BrN5O2/c1-2-10-7-11(8-23)24-15(10)22-9-18-12-13(21-5-3-4-6-21)19-16(17)20-14(12)22/h1,9-11,15,23H,3-8H2
InChIKeyCHDFUUPOPCCERT-UHFFFAOYSA-N
XLogP1.72
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 145393133
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
[5-(2-amino-3,6-dihydropurin-9-yl)-4-ethynyloxolan-2-yl]methanol
CID 143717497
(3R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 143600600
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
CID 102429605
[(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol
CID 143731872
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027
ethane;N-[9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-yl]-2-methylpropanamide
CID 145444547
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
[4-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)cyclopent-2-en-1-yl]methanol;ethane
CID 156801971
(2R,3R,5S)-2-[6-amino-2-(chloromethoxy)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 67669536

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol?
The IUPAC name of [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol (CID 145444487) is [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol.
What is the SMILES notation for [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol?
The canonical SMILES for [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol is C#CC1CC(CO)OC1n1cnc2c(N3CCCC3)nc(Br)nc21.
What is the InChIKey of [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol?
The InChIKey is CHDFUUPOPCCERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-2-10-7-11(8-23)24-15(10)22-9-18-12-13(21-5-3-4-6-21)19-16(17)20-14(12)22/h1,9-11,15,23H,3-8H2.
What are the key properties of [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol?
[5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol has a molecular weight of 392.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol is sourced from PubChem (CID 145444487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).