(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol

C16H16F2N5O4P — CID 143600583

IUPAC(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol
SMILESNc1nc(Oc2ccc(F)c(F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1P
InChIInChI=1S/C16H16F2N5O4P/c17-7-2-1-6(3-8(7)18)26-16-21-13(19)10-14(22-16)23(5-20-10)15-12(28)11(25)9(4-24)27-15/h1-3,5,9,11-12,15,24-25H,4,28H2,(H2,19,21,22)/t9-,11-,12-,15-/m1/s1
InChIKeyJNPLLBONVUOLFM-SDBHATRESA-N
MW411.31 g/mol
LogP0.97
Rot. Bonds4

About (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol

(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol (PubChem CID 143600583) has the molecular formula C16H16F2N5O4P and a molecular weight of 411.31 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol
PubChem CID143600583
Molecular FormulaC16H16F2N5O4P
Molecular Weight411.31 g/mol
Exact Mass411.09
IUPAC Name(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol
SMILESNc1nc(Oc2ccc(F)c(F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1P
InChIInChI=1S/C16H16F2N5O4P/c17-7-2-1-6(3-8(7)18)26-16-21-13(19)10-14(22-16)23(5-20-10)15-12(28)11(25)9(4-24)27-15/h1-3,5,9,11-12,15,24-25H,4,28H2,(H2,19,21,22)/t9-,11-,12-,15-/m1/s1
InChIKeyJNPLLBONVUOLFM-SDBHATRESA-N
XLogP0.97
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 24780094
(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11361425
(3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 143600584
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 42641151
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(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
(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91141880
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol (CID 143600583) is (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol is Nc1nc(Oc2ccc(F)c(F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1P.
What is the InChIKey of (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol?
The InChIKey is JNPLLBONVUOLFM-SDBHATRESA-N. The full InChI is InChI=1S/C16H16F2N5O4P/c17-7-2-1-6(3-8(7)18)26-16-21-13(19)10-14(22-16)23(5-20-10)15-12(28)11(25)9(4-24)27-15/h1-3,5,9,11-12,15,24-25H,4,28H2,(H2,19,21,22)/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol?
(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol has a molecular weight of 411.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol is sourced from PubChem (CID 143600583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).