(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

C10H12FN5O3 — CID 138811082

IUPAC(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILES[H]/N=C1\N=CN=C2N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC21F
InChIInChI=1S/C10H12FN5O3/c11-10-8(12)13-3-14-9(10)16(4-15-10)7-1-5(18)6(2-17)19-7/h3-7,12,17-18H,1-2H2/b12-8-/t5-,6+,7+,10?/m0/s1
InChIKeyMWXGFPFZQGYZBH-UEOSYRLPSA-N
MW269.24 g/mol
LogP-1.12
Rot. Bonds2

About (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 138811082) has the molecular formula C10H12FN5O3 and a molecular weight of 269.24 g/mol. Its IUPAC name is (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID138811082
Molecular FormulaC10H12FN5O3
Molecular Weight269.24 g/mol
Exact Mass269.09
IUPAC Name(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILES[H]/N=C1\N=CN=C2N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC21F
InChIInChI=1S/C10H12FN5O3/c11-10-8(12)13-3-14-9(10)16(4-15-10)7-1-5(18)6(2-17)19-7/h3-7,12,17-18H,1-2H2/b12-8-/t5-,6+,7+,10?/m0/s1
InChIKeyMWXGFPFZQGYZBH-UEOSYRLPSA-N
XLogP-1.12
TPSA113.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopurin-6-one
CID 141239616
[(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol
CID 140999971
[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 154108022
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol
CID 174642180
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one
CID 57148568
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-purin-6-ol
CID 149159017
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one
CID 158369816
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
CID 157423768
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
(2R,3S,5R)-2-(hydroxymethyl)-5-pyrrol-1-yloxolan-3-ol
CID 101024789

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 138811082) is (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is [H]/N=C1\N=CN=C2N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC21F.
What is the InChIKey of (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is MWXGFPFZQGYZBH-UEOSYRLPSA-N. The full InChI is InChI=1S/C10H12FN5O3/c11-10-8(12)13-3-14-9(10)16(4-15-10)7-1-5(18)6(2-17)19-7/h3-7,12,17-18H,1-2H2/b12-8-/t5-,6+,7+,10?/m0/s1.
What are the key properties of (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 269.24 g/mol, XLogP of -1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 138811082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).