(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione

C14H15F2N7O6 — CID 174589258

IUPAC(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.O=c1ccn(F)c(=O)[nH]1
InChIInChI=1S/C10H12FN5O4.C4H3FN2O2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;5-7-2-1-3(8)6-4(7)9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1-2H,(H,6,8,9)/t3-,5-,6+,9-;/m1./s1
InChIKeyBTMVZVKHEGTDCM-ITHLILATSA-N
MW415.31 g/mol
LogP-2.57
Rot. Bonds2

About (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione

(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione (PubChem CID 174589258) has the molecular formula C14H15F2N7O6 and a molecular weight of 415.31 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione
PubChem CID174589258
Molecular FormulaC14H15F2N7O6
Molecular Weight415.31 g/mol
Exact Mass415.11
IUPAC Name(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.O=c1ccn(F)c(=O)[nH]1
InChIInChI=1S/C10H12FN5O4.C4H3FN2O2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;5-7-2-1-3(8)6-4(7)9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1-2H,(H,6,8,9)/t3-,5-,6+,9-;/m1./s1
InChIKeyBTMVZVKHEGTDCM-ITHLILATSA-N
XLogP-2.57
TPSA194.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 5-2.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

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,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823
(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
CID 174676571
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
[(1R,2R,4R,5R)-4-(6-amino-2-fluoropurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 102084711
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione?
The IUPAC name of (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione (CID 174589258) is (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione.
What is the SMILES notation for (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione?
The canonical SMILES for (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione is Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.O=c1ccn(F)c(=O)[nH]1.
What is the InChIKey of (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione?
The InChIKey is BTMVZVKHEGTDCM-ITHLILATSA-N. The full InChI is InChI=1S/C10H12FN5O4.C4H3FN2O2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;5-7-2-1-3(8)6-4(7)9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1-2H,(H,6,8,9)/t3-,5-,6+,9-;/m1./s1.
What are the key properties of (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione?
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione has a molecular weight of 415.31 g/mol, XLogP of -2.57, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 174589258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).