[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone

C18H18F3N5O5 — CID 162535210

IUPAC[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
SMILESNC1(C(=O)c2ccccc2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC(F)(F)F
InChIInChI=1S/C18H18F3N5O5/c19-18(20,21)31-12-11(28)10(6-27)30-16(12)26-8-24-13-15(26)23-7-25-17(13,22)14(29)9-4-2-1-3-5-9/h1-5,7,10-12,16,27-28H,6,8,22H2/t10-,11-,12-,16-,17?/m1/s1
InChIKeySCLFHDSKAVTZKA-JKGHAHRCSA-N
MW441.37 g/mol
LogP-0.34
Rot. Bonds5

About [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone

[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone (PubChem CID 162535210) has the molecular formula C18H18F3N5O5 and a molecular weight of 441.37 g/mol. Its IUPAC name is [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
PubChem CID162535210
Molecular FormulaC18H18F3N5O5
Molecular Weight441.37 g/mol
Exact Mass441.13
IUPAC Name[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
SMILESNC1(C(=O)c2ccccc2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC(F)(F)F
InChIInChI=1S/C18H18F3N5O5/c19-18(20,21)31-12-11(28)10(6-27)30-16(12)26-8-24-13-15(26)23-7-25-17(13,22)14(29)9-4-2-1-3-5-9/h1-5,7,10-12,16,27-28H,6,8,22H2/t10-,11-,12-,16-,17?/m1/s1
InChIKeySCLFHDSKAVTZKA-JKGHAHRCSA-N
XLogP-0.34
TPSA142.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone with MolForge

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Related Compounds

[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 175775733
(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154268000
(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 139650701
[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 150387768
1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone
CID 154519411
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474
(2R,3R,4S,5R)-2-[6-amino-6-(3-hydroxyphenyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154089917
(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 150545063
(2R,3R,4S,5R)-2-[6-amino-6-(2-methyl-3H-furan-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174664969
(2R,3R,4R,5R)-5-[6-amino-6-[(1R,6R)-6-thiophen-2-ylcyclohex-3-en-1-yl]-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 151086922
(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one
CID 175071298

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?
The IUPAC name of [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone (CID 162535210) is [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone.
What is the SMILES notation for [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?
The canonical SMILES for [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone is NC1(C(=O)c2ccccc2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC(F)(F)F.
What is the InChIKey of [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?
The InChIKey is SCLFHDSKAVTZKA-JKGHAHRCSA-N. The full InChI is InChI=1S/C18H18F3N5O5/c19-18(20,21)31-12-11(28)10(6-27)30-16(12)26-8-24-13-15(26)23-7-25-17(13,22)14(29)9-4-2-1-3-5-9/h1-5,7,10-12,16,27-28H,6,8,22H2/t10-,11-,12-,16-,17?/m1/s1.
What are the key properties of [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?
[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone has a molecular weight of 441.37 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone is sourced from PubChem (CID 162535210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).