(2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol

C9H12FN5O5 — CID 10085552

IUPAC(2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12FN5O5/c10-4-3(1-16)20-9(6(4)17)14-8-5(15(18)19)7(11)12-2-13-8/h2-4,6,9,16-17H,1H2,(H3,11,12,13,14)/t3-,4-,6-,9-/m1/s1
InChIKeyUOCFPPBVQICCKC-DXTOWSMRSA-N
MW289.22 g/mol
LogP-1.20
Rot. Bonds4

About (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol

(2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 10085552) has the molecular formula C9H12FN5O5 and a molecular weight of 289.22 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
PubChem CID10085552
Molecular FormulaC9H12FN5O5
Molecular Weight289.22 g/mol
Exact Mass289.08
IUPAC Name(2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12FN5O5/c10-4-3(1-16)20-9(6(4)17)14-8-5(15(18)19)7(11)12-2-13-8/h2-4,6,9,16-17H,1H2,(H3,11,12,13,14)/t3-,4-,6-,9-/m1/s1
InChIKeyUOCFPPBVQICCKC-DXTOWSMRSA-N
XLogP-1.20
TPSA156.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol (CID 10085552) is (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol is Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c1[N+](=O)[O-].
What is the InChIKey of (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is UOCFPPBVQICCKC-DXTOWSMRSA-N. The full InChI is InChI=1S/C9H12FN5O5/c10-4-3(1-16)20-9(6(4)17)14-8-5(15(18)19)7(11)12-2-13-8/h2-4,6,9,16-17H,1H2,(H3,11,12,13,14)/t3-,4-,6-,9-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 289.22 g/mol, XLogP of -1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 10085552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).