2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid

C14H17FN6O6 — CID 176801456

IUPAC2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid
SMILESCN(C(=O)NCC(=O)O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C14H17FN6O6/c1-20(14(26)16-2-7(23)24)11-9-12(18-4-17-11)21(5-19-9)13-8(15)10(25)6(3-22)27-13/h4-6,8,10,13,22,25H,2-3H2,1H3,(H,16,26)(H,23,24)/t6-,8+,10?,13-/m1/s1
InChIKeyWJHQSRUTXRLZNM-BMFWURDCSA-N
MW384.32 g/mol
LogP-1.35
Rot. Bonds5

About 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid

2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid (PubChem CID 176801456) has the molecular formula C14H17FN6O6 and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid
PubChem CID176801456
Molecular FormulaC14H17FN6O6
Molecular Weight384.32 g/mol
Exact Mass384.12
IUPAC Name2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid
SMILESCN(C(=O)NCC(=O)O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C14H17FN6O6/c1-20(14(26)16-2-7(23)24)11-9-12(18-4-17-11)21(5-19-9)13-8(15)10(25)6(3-22)27-13/h4-6,8,10,13,22,25H,2-3H2,1H3,(H,16,26)(H,23,24)/t6-,8+,10?,13-/m1/s1
InChIKeyWJHQSRUTXRLZNM-BMFWURDCSA-N
XLogP-1.35
TPSA162.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167387603
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 67910456
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228

Frequently Asked Questions

What is the IUPAC name of 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid (CID 176801456) is 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid is CN(C(=O)NCC(=O)O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F.
What is the InChIKey of 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid?
The InChIKey is WJHQSRUTXRLZNM-BMFWURDCSA-N. The full InChI is InChI=1S/C14H17FN6O6/c1-20(14(26)16-2-7(23)24)11-9-12(18-4-17-11)21(5-19-9)13-8(15)10(25)6(3-22)27-13/h4-6,8,10,13,22,25H,2-3H2,1H3,(H,16,26)(H,23,24)/t6-,8+,10?,13-/m1/s1.
What are the key properties of 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid?
2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid has a molecular weight of 384.32 g/mol, XLogP of -1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 176801456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).