(2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H19F2N5O5 — CID 57259069

IUPAC(2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2N=CN1OCc1c(F)cccc1F
InChIInChI=1S/C17H19F2N5O5/c18-9-2-1-3-10(19)8(9)5-28-24-7-22-16-12(15(24)20)21-6-23(16)17-14(27)13(26)11(4-25)29-17/h1-3,6-7,11,13-15,17,25-27H,4-5,20H2/t11-,13?,14?,15?,17-/m1/s1
InChIKeyDTBBJKOYGSQKFX-CFAKZZPTSA-N
MW411.37 g/mol
LogP-0.16
Rot. Bonds5

About (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57259069) has the molecular formula C17H19F2N5O5 and a molecular weight of 411.37 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57259069
Molecular FormulaC17H19F2N5O5
Molecular Weight411.37 g/mol
Exact Mass411.14
IUPAC Name(2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2N=CN1OCc1c(F)cccc1F
InChIInChI=1S/C17H19F2N5O5/c18-9-2-1-3-10(19)8(9)5-28-24-7-22-16-12(15(24)20)21-6-23(16)17-14(27)13(26)11(4-25)29-17/h1-3,6-7,11,13-15,17,25-27H,4-5,20H2/t11-,13?,14?,15?,17-/m1/s1
InChIKeyDTBBJKOYGSQKFX-CFAKZZPTSA-N
XLogP-0.16
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,5R)-2-[6-amino-1-[(2-methoxyphenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57053917
(2R,3R,4S,5R)-2-(6-amino-1-methyl-6H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10221419
(2R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
CID 142047186
(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5273524
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
5-(8-amino-7-ethyl-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 123238254
(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[4,5-b]pyridin-3-yloxolane-3,4-diol
CID 162472600
(2R,3R,4S,5R)-2-(4,5-dichloroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3012563
(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11361425
(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57259069) is (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is NC1c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2N=CN1OCc1c(F)cccc1F.
What is the InChIKey of (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DTBBJKOYGSQKFX-CFAKZZPTSA-N. The full InChI is InChI=1S/C17H19F2N5O5/c18-9-2-1-3-10(19)8(9)5-28-24-7-22-16-12(15(24)20)21-6-23(16)17-14(27)13(26)11(4-25)29-17/h1-3,6-7,11,13-15,17,25-27H,4-5,20H2/t11-,13?,14?,15?,17-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 411.37 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-1-[(2,6-difluorophenyl)methoxy]-6H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57259069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).