(2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid

C12H18N6O3S — CID 10903505

IUPAC(2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid
SMILESCOc1nc(C)nc(SC[C@H](N)C(=O)O)c1NC1=NCCN1
InChIInChI=1S/C12H18N6O3S/c1-6-16-9(21-2)8(18-12-14-3-4-15-12)10(17-6)22-5-7(13)11(19)20/h7H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,18)/t7-/m0/s1
InChIKeyFJNSICQQQXSENM-ZETCQYMHSA-N
MW326.38 g/mol
LogP-0.33
Rot. Bonds6

About (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid (PubChem CID 10903505) has the molecular formula C12H18N6O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid
PubChem CID10903505
Molecular FormulaC12H18N6O3S
Molecular Weight326.38 g/mol
Exact Mass326.12
IUPAC Name(2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid
SMILESCOc1nc(C)nc(SC[C@H](N)C(=O)O)c1NC1=NCCN1
InChIInChI=1S/C12H18N6O3S/c1-6-16-9(21-2)8(18-12-14-3-4-15-12)10(17-6)22-5-7(13)11(19)20/h7H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,18)/t7-/m0/s1
InChIKeyFJNSICQQQXSENM-ZETCQYMHSA-N
XLogP-0.33
TPSA134.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid (CID 10903505) is (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid is COc1nc(C)nc(SC[C@H](N)C(=O)O)c1NC1=NCCN1.
What is the InChIKey of (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid?
The InChIKey is FJNSICQQQXSENM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N6O3S/c1-6-16-9(21-2)8(18-12-14-3-4-15-12)10(17-6)22-5-7(13)11(19)20/h7H,3-5,13H2,1-2H3,(H,19,20)(H2,14,15,18)/t7-/m0/s1.
What are the key properties of (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid has a molecular weight of 326.38 g/mol, XLogP of -0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-methoxy-2-methylpyrimidin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 10903505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).