5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol

C10H16ClN3O5 — CID 123232279

IUPAC5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1=NC(O)N(C2OC(CO)(CCl)C(O)C2O)C=C1
InChIInChI=1S/C10H16ClN3O5/c11-3-10(4-15)7(17)6(16)8(19-10)14-2-1-5(12)13-9(14)18/h1-2,6-9,15-18H,3-4H2,(H2,12,13)
InChIKeyBXJNFTWXLLRNKE-UHFFFAOYSA-N
MW293.71 g/mol
LogP-2.50
Rot. Bonds3

About 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol

5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 123232279) has the molecular formula C10H16ClN3O5 and a molecular weight of 293.71 g/mol. Its IUPAC name is 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID123232279
Molecular FormulaC10H16ClN3O5
Molecular Weight293.71 g/mol
Exact Mass293.08
IUPAC Name5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1=NC(O)N(C2OC(CO)(CCl)C(O)C2O)C=C1
InChIInChI=1S/C10H16ClN3O5/c11-3-10(4-15)7(17)6(16)8(19-10)14-2-1-5(12)13-9(14)18/h1-2,6-9,15-18H,3-4H2,(H2,12,13)
InChIKeyBXJNFTWXLLRNKE-UHFFFAOYSA-N
XLogP-2.50
TPSA131.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate
CID 134366100
2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol
CID 90881402
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 118068934
[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 163935427
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 159193441
(2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118595273
(3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2,2-bis(hydroxymethyl)-4-methyloxolan-3-ol;(3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 159897711
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
1-[5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 123183815

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (CID 123232279) is 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is NC1=NC(O)N(C2OC(CO)(CCl)C(O)C2O)C=C1.
What is the InChIKey of 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BXJNFTWXLLRNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O5/c11-3-10(4-15)7(17)6(16)8(19-10)14-2-1-5(12)13-9(14)18/h1-2,6-9,15-18H,3-4H2,(H2,12,13).
What are the key properties of 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 293.71 g/mol, XLogP of -2.50, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 123232279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).