N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

C13H20N4O5 — CID 71212055

IUPACN'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccn(C2O[C@H](CO)C(O)[C@]2(C)O)c(=O)n1
InChIInChI=1S/C13H20N4O5/c1-13(21)10(19)8(6-18)22-11(13)17-5-4-9(15-12(17)20)14-7-16(2)3/h4-5,7-8,10-11,18-19,21H,6H2,1-3H3/b14-7+/t8-,10?,11?,13+/m1/s1
InChIKeyOLHMMBNHSDHBJJ-VKDYGYPFSA-N
MW312.33 g/mol
LogP-1.53
Rot. Bonds4

About N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 71212055) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID71212055
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC NameN'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccn(C2O[C@H](CO)C(O)[C@]2(C)O)c(=O)n1
InChIInChI=1S/C13H20N4O5/c1-13(21)10(19)8(6-18)22-11(13)17-5-4-9(15-12(17)20)14-7-16(2)3/h4-5,7-8,10-11,18-19,21H,6H2,1-3H3/b14-7+/t8-,10?,11?,13+/m1/s1
InChIKeyOLHMMBNHSDHBJJ-VKDYGYPFSA-N
XLogP-1.53
TPSA120.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[1-[(4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 71212016
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 174299087
N'-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 69110851
N'-[1-[5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 19821113
CID 140732651
CID 140732651
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one
CID 175240826
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 90137137
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(phenylmethoxyamino)pyrimidin-2-one
CID 86729989
4-amino-1-[(2R,5R)-5-ethyl-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71083164
4-amino-1-[(2R,3R,4S,5R)-4-deuterio-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 162649490

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 71212055) is N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ccn(C2O[C@H](CO)C(O)[C@]2(C)O)c(=O)n1.
What is the InChIKey of N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is OLHMMBNHSDHBJJ-VKDYGYPFSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-13(21)10(19)8(6-18)22-11(13)17-5-4-9(15-12(17)20)14-7-16(2)3/h4-5,7-8,10-11,18-19,21H,6H2,1-3H3/b14-7+/t8-,10?,11?,13+/m1/s1.
What are the key properties of N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 312.33 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 71212055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).