(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol

C16H15F2N5O4 — CID 122482765

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H15F2N5O4/c17-7-2-1-6(3-8(7)18)10(24)13-11(25)12(26)16(27-13)23-5-22-9-14(19)20-4-21-15(9)23/h1-5,10-13,16,24-26H,(H2,19,20,21)/t10-,11+,12-,13-,16-/m1/s1
InChIKeyLKKYUVKLMITZGD-ZUSNOYAUSA-N
MW379.32 g/mol
LogP0.04
Rot. Bonds3

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 122482765) has the molecular formula C16H15F2N5O4 and a molecular weight of 379.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID122482765
Molecular FormulaC16H15F2N5O4
Molecular Weight379.32 g/mol
Exact Mass379.11
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H15F2N5O4/c17-7-2-1-6(3-8(7)18)10(24)13-11(25)12(26)16(27-13)23-5-22-9-14(19)20-4-21-15(9)23/h1-5,10-13,16,24-26H,(H2,19,20,21)/t10-,11+,12-,13-,16-/m1/s1
InChIKeyLKKYUVKLMITZGD-ZUSNOYAUSA-N
XLogP0.04
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

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CID 9910098
Benzyladenosine
CID 92208
Metrifudil
CID 65710
(R)-Pia
CID 93205
(125I)Apnea
CID 4397
Apnea
CID 9952135
O(6)-benzyl-2'-deoxyguanosine
CID 125392
Benzyl-amp
CID 59310
N6-(4-Hydroxybenzyl)Adenine Riboside
CID 10474479
N(6)-(2,2-Diphenylethyl)adenosine
CID 10388920
Benzyladenine 9-glucoside
CID 11552796
2-(2-Phenylethoxy)adenosine
CID 131432

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 122482765) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is LKKYUVKLMITZGD-ZUSNOYAUSA-N. The full InChI is InChI=1S/C16H15F2N5O4/c17-7-2-1-6(3-8(7)18)10(24)13-11(25)12(26)16(27-13)23-5-22-9-14(19)20-4-21-15(9)23/h1-5,10-13,16,24-26H,(H2,19,20,21)/t10-,11+,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 379.32 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122482765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).