Levomefolate Calcium

C20H23CaN7O6 — CID 135564391

IUPACcalcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
SMILESCN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1
InChIKeyVWBBRFHSPXRJQD-QNTKWALQSA-L
MW497.50 g/mol
LogP—
Rot. Bonds7

About Levomefolate Calcium

Levomefolate Calcium (PubChem CID 135564391) has the molecular formula C20H23CaN7O6 and a molecular weight of 497.50 g/mol. Its IUPAC name is calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound NameLevomefolate Calcium
PubChem CID135564391
Molecular FormulaC20H23CaN7O6
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Namecalcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
SMILESCN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1
InChIKeyVWBBRFHSPXRJQD-QNTKWALQSA-L
XLogP—
TPSA204.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity854

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of Levomefolate Calcium?
The IUPAC name of Levomefolate Calcium (CID 135564391) is calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for Levomefolate Calcium?
The canonical SMILES for Levomefolate Calcium is CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of Levomefolate Calcium?
The InChIKey is VWBBRFHSPXRJQD-QNTKWALQSA-L. The full InChI is InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1.
What are the key properties of Levomefolate Calcium?
Levomefolate Calcium has a molecular weight of 497.50 g/mol, XLogP of not available, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Levomefolate Calcium is sourced from PubChem (CID 135564391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).